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

C19H12ClN5O3 — CID 4502104

IUPACN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClN5O3/c20-15-10-17-18(23-24(22-17)13-4-2-1-3-5-13)11-16(15)21-19(26)12-6-8-14(9-7-12)25(27)28/h1-11H,(H,21,26)
InChIKeyFHQNBDHARMAMPM-UHFFFAOYSA-N
MW393.79 g/mol
LogP4.23
Rot. Bonds4

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

N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide (PubChem CID 4502104) has the molecular formula C19H12ClN5O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
PubChem CID4502104
Molecular FormulaC19H12ClN5O3
Molecular Weight393.79 g/mol
Exact Mass393.06
IUPAC NameN-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClN5O3/c20-15-10-17-18(23-24(22-17)13-4-2-1-3-5-13)11-16(15)21-19(26)12-6-8-14(9-7-12)25(27)28/h1-11H,(H,21,26)
InChIKeyFHQNBDHARMAMPM-UHFFFAOYSA-N
XLogP4.23
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.23
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-methyl-3-nitrobenzamide
CID 4502272
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
CID 17316941
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1333387
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
CID 22300485
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192
N-(6-chloro-2-phenylbenzotriazol-5-yl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17220321
N-(5-bromo-2-chlorophenyl)-4-nitrobenzamide
CID 62908932
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide (CID 4502104) is N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide is O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide?
The InChIKey is FHQNBDHARMAMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3/c20-15-10-17-18(23-24(22-17)13-4-2-1-3-5-13)11-16(15)21-19(26)12-6-8-14(9-7-12)25(27)28/h1-11H,(H,21,26).
What are the key properties of N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide?
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide has a molecular weight of 393.79 g/mol, XLogP of 4.23, 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-nitrobenzamide is sourced from PubChem (CID 4502104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).