N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide

C21H16N4O6 — CID 5152612

IUPACN-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16N4O6/c1-13-3-2-4-15(11-13)21(27)22-16-7-5-14(6-8-16)20(26)23-18-10-9-17(24(28)29)12-19(18)25(30)31/h2-12H,1H3,(H,22,27)(H,23,26)
InChIKeyVNSDDMLFYXGVNQ-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.32
Rot. Bonds6

About N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide

N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 5152612) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
PubChem CID5152612
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC NameN-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16N4O6/c1-13-3-2-4-15(11-13)21(27)22-16-7-5-14(6-8-16)20(26)23-18-10-9-17(24(28)29)12-19(18)25(30)31/h2-12H,1H3,(H,22,27)(H,23,26)
InChIKeyVNSDDMLFYXGVNQ-UHFFFAOYSA-N
XLogP4.32
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
3-methyl-N-[4-[[1-(4-nitrophenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3328905
N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide
CID 175232019
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide (CID 5152612) is N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is VNSDDMLFYXGVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c1-13-3-2-4-15(11-13)21(27)22-16-7-5-14(6-8-16)20(26)23-18-10-9-17(24(28)29)12-19(18)25(30)31/h2-12H,1H3,(H,22,27)(H,23,26).
What are the key properties of N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 420.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 5152612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).