1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide

C20H12N6O10 — CID 628714

IUPAC1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H12N6O10/c27-19(21-15-6-4-13(23(29)30)9-17(15)25(33)34)11-2-1-3-12(8-11)20(28)22-16-7-5-14(24(31)32)10-18(16)26(35)36/h1-10H,(H,21,27)(H,22,28)
InChIKeyBGNMLOMACRZRAS-UHFFFAOYSA-N
MW496.35 g/mol
LogP3.82
Rot. Bonds8

About 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide

1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide (PubChem CID 628714) has the molecular formula C20H12N6O10 and a molecular weight of 496.35 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
PubChem CID628714
Molecular FormulaC20H12N6O10
Molecular Weight496.35 g/mol
Exact Mass496.06
IUPAC Name1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H12N6O10/c27-19(21-15-6-4-13(23(29)30)9-17(15)25(33)34)11-2-1-3-12(8-11)20(28)22-16-7-5-14(24(31)32)10-18(16)26(35)36/h1-10H,(H,21,27)(H,22,28)
InChIKeyBGNMLOMACRZRAS-UHFFFAOYSA-N
XLogP3.82
TPSA230.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
CID 5152612
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
(2,4-dinitrophenyl)carbamic acid
CID 154114547
6-[(2,4-dinitrophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 102437083
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
6-chloro-N-(2,4-dinitrophenyl)pyridine-3-carboxamide
CID 22668935
N-(4-amino-2-nitrophenyl)-4-nitrobenzamide
CID 3089914
3-amino-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 43695956

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide (CID 628714) is 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide?
The InChIKey is BGNMLOMACRZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O10/c27-19(21-15-6-4-13(23(29)30)9-17(15)25(33)34)11-2-1-3-12(8-11)20(28)22-16-7-5-14(24(31)32)10-18(16)26(35)36/h1-10H,(H,21,27)(H,22,28).
What are the key properties of 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide has a molecular weight of 496.35 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 628714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).