N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide

C20H14ClN5O3 — CID 4502272

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O3/c1-12-7-8-13(9-19(12)26(28)29)20(27)22-16-11-18-17(10-15(16)21)23-25(24-18)14-5-3-2-4-6-14/h2-11H,1H3,(H,22,27)
InChIKeyJMUPSVNXWGHLDX-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.54
Rot. Bonds4

About N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide

N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide (PubChem CID 4502272) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
PubChem CID4502272
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O3/c1-12-7-8-13(9-19(12)26(28)29)20(27)22-16-11-18-17(10-15(16)21)23-25(24-18)14-5-3-2-4-6-14/h2-11H,1H3,(H,22,27)
InChIKeyJMUPSVNXWGHLDX-UHFFFAOYSA-N
XLogP4.54
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
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

N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277
2,4-dichloro-5-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 28671342
N-(2-chloro-4-fluorophenyl)-4-methyl-3-nitrobenzamide
CID 26363954
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 3425515
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17220321
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 3493108

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide (CID 4502272) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is JMUPSVNXWGHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c1-12-7-8-13(9-19(12)26(28)29)20(27)22-16-11-18-17(10-15(16)21)23-25(24-18)14-5-3-2-4-6-14/h2-11H,1H3,(H,22,27).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 407.82 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4502272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).