4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide

C21H16ClN3O4 — CID 1365570

IUPAC4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H16ClN3O4/c1-13-5-2-3-8-17(13)21(27)24-16-7-4-6-15(12-16)23-20(26)14-9-10-18(22)19(11-14)25(28)29/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyBVHBIIZXRRMLGW-UHFFFAOYSA-N
MW409.83 g/mol
LogP5.06
Rot. Bonds5

About 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide

4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide (PubChem CID 1365570) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
PubChem CID1365570
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H16ClN3O4/c1-13-5-2-3-8-17(13)21(27)24-16-7-4-6-15(12-16)23-20(26)14-9-10-18(22)19(11-14)25(28)29/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyBVHBIIZXRRMLGW-UHFFFAOYSA-N
XLogP5.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]-3,5-dinitrobenzamide
CID 171982729
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
CID 100803593
4-chloro-N-[3-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 60630033
4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
CID 17111361
2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 42992343
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzamide
CID 55363553
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
CID 30859161
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide (CID 1365570) is 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide is Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is BVHBIIZXRRMLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-13-5-2-3-8-17(13)21(27)24-16-7-4-6-15(12-16)23-20(26)14-9-10-18(22)19(11-14)25(28)29/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide?
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 409.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1365570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).