5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide

C20H9Cl6N3O4 — CID 3379159

IUPAC5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H9Cl6N3O4/c21-11-4-15(25)17(6-13(11)23)27-19(30)8-1-9(3-10(2-8)29(32)33)20(31)28-18-7-14(24)12(22)5-16(18)26/h1-7H,(H,27,30)(H,28,31)
InChIKeyCFVVEHAKLZKPKG-UHFFFAOYSA-N
MW568.03 g/mol
LogP8.02
Rot. Bonds5

About 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide

5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide (PubChem CID 3379159) has the molecular formula C20H9Cl6N3O4 and a molecular weight of 568.03 g/mol. Its IUPAC name is 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide
PubChem CID3379159
Molecular FormulaC20H9Cl6N3O4
Molecular Weight568.03 g/mol
Exact Mass564.87
IUPAC Name5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H9Cl6N3O4/c21-11-4-15(25)17(6-13(11)23)27-19(30)8-1-9(3-10(2-8)29(32)33)20(31)28-18-7-14(24)12(22)5-16(18)26/h1-7H,(H,27,30)(H,28,31)
InChIKeyCFVVEHAKLZKPKG-UHFFFAOYSA-N
XLogP8.02
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

3,5-dichloro-N-(2,4,5-trichlorophenyl)benzamide
CID 17133480
3,5-dinitro-N-(2,4,6-trichlorophenyl)benzamide
CID 3457149
N-[2-chloro-4-(sulfonylamino)phenyl]-3,5-dinitrobenzamide
CID 177405482
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide
CID 55799201
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
2-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 711434
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
N-(2-chlorophenyl)-3-methoxy-5-nitrobenzamide
CID 17440781
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide (CID 3379159) is 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide?
The InChIKey is CFVVEHAKLZKPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl6N3O4/c21-11-4-15(25)17(6-13(11)23)27-19(30)8-1-9(3-10(2-8)29(32)33)20(31)28-18-7-14(24)12(22)5-16(18)26/h1-7H,(H,27,30)(H,28,31).
What are the key properties of 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide?
5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide has a molecular weight of 568.03 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 3379159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).