2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide

C60H48FN11O15 — CID 172728395

IUPAC2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1.Cc1cc(N)ccc1[N+](=O)[O-].O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)c1ccccc1F.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)c1ccco1
InChIInChI=1S/C20H14FN3O4.C18H13N3O5.C15H13N3O4.C7H8N2O2/c21-17-9-5-4-8-15(17)19(25)23-18-11-10-14(24(27)28)12-16(18)20(26)22-13-6-2-1-3-7-13;22-17(19-12-5-2-1-3-6-12)14-11-13(21(24)25)8-9-15(14)20-18(23)16-7-4-10-26-16;1-10(19)16-14-8-7-12(18(21)22)9-13(14)15(20)17-11-5-3-2-4-6-11;1-5-4-6(8)2-3-7(5)9(10)11/h1-12H,(H,22,26)(H,23,25);1-11H,(H,19,22)(H,20,23);2-9H,1H3,(H,16,19)(H,17,20);2-4H,8H2,1H3
InChIKeyHLOJRPSINQPQBK-UHFFFAOYSA-N
MW1182.10 g/mol
LogP12.22
Rot. Bonds15

About 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide

2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 172728395) has the molecular formula C60H48FN11O15 and a molecular weight of 1182.10 g/mol. Its IUPAC name is 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID172728395
Molecular FormulaC60H48FN11O15
Molecular Weight1182.10 g/mol
Exact Mass1181.33
IUPAC Name2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1.Cc1cc(N)ccc1[N+](=O)[O-].O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)c1ccccc1F.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)c1ccco1
InChIInChI=1S/C20H14FN3O4.C18H13N3O5.C15H13N3O4.C7H8N2O2/c21-17-9-5-4-8-15(17)19(25)23-18-11-10-14(24(27)28)12-16(18)20(26)22-13-6-2-1-3-7-13;22-17(19-12-5-2-1-3-6-12)14-11-13(21(24)25)8-9-15(14)20-18(23)16-7-4-10-26-16;1-10(19)16-14-8-7-12(18(21)22)9-13(14)15(20)17-11-5-3-2-4-6-11;1-5-4-6(8)2-3-7(5)9(10)11/h1-12H,(H,22,26)(H,23,25);1-11H,(H,19,22)(H,20,23);2-9H,1H3,(H,16,19)(H,17,20);2-4H,8H2,1H3
InChIKeyHLOJRPSINQPQBK-UHFFFAOYSA-N
XLogP12.22
TPSA386.32 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001182.10
LogP ≤ 512.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 161450326
N-(4-amino-2-cyanophenyl)-2,2,2-trifluoroacetamide;5-amino-2-[(2-fluorobenzoyl)amino]benzoic acid;5-amino-2-(furan-2-carbonylamino)benzoic acid;2-methylbenzene-1,4-diamine
CID 171923702
N-(5-chloro-2-methyl-4-nitrophenyl)-2-fluorobenzamide;N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 158719874
N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 39887582
4-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431
N-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 40510567
N-[3-[(2-bromo-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 15993765
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
N-(4-aminophenyl)-2-methyl-5-nitrobenzamide
CID 63214788
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide (CID 172728395) is 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide is CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1.Cc1cc(N)ccc1[N+](=O)[O-].O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)c1ccccc1F.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1)c1ccco1.
What is the InChIKey of 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is HLOJRPSINQPQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4.C18H13N3O5.C15H13N3O4.C7H8N2O2/c21-17-9-5-4-8-15(17)19(25)23-18-11-10-14(24(27)28)12-16(18)20(26)22-13-6-2-1-3-7-13;22-17(19-12-5-2-1-3-6-12)14-11-13(21(24)25)8-9-15(14)20-18(23)16-7-4-10-26-16;1-10(19)16-14-8-7-12(18(21)22)9-13(14)15(20)17-11-5-3-2-4-6-11;1-5-4-6(8)2-3-7(5)9(10)11/h1-12H,(H,22,26)(H,23,25);1-11H,(H,19,22)(H,20,23);2-9H,1H3,(H,16,19)(H,17,20);2-4H,8H2,1H3.
What are the key properties of 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide?
2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 1182.10 g/mol, XLogP of 12.22, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-nitro-N-phenylbenzamide;2-[(2-fluorobenzoyl)amino]-5-nitro-N-phenylbenzamide;3-methyl-4-nitroaniline;N-[4-nitro-2-(phenylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 172728395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).