N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide

C20H14ClN5O3 — CID 1363588

IUPACN-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O3/c1-12-2-3-13(10-19(12)26(28)29)20(27)22-15-6-9-17-18(11-15)24-25(23-17)16-7-4-14(21)5-8-16/h2-11H,1H3,(H,22,27)
InChIKeyJQBZQFNQNOREND-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.54
Rot. Bonds4

About N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide

N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide (PubChem CID 1363588) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
PubChem CID1363588
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC NameN-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O3/c1-12-2-3-13(10-19(12)26(28)29)20(27)22-15-6-9-17-18(11-15)24-25(23-17)16-7-4-14(21)5-8-16/h2-11H,1H3,(H,22,27)
InChIKeyJQBZQFNQNOREND-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-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
3-chloro-4-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17219708
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
CID 4502272
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220112
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117274
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
CID 3117240
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111010

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide (CID 1363588) is N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is JQBZQFNQNOREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c1-12-2-3-13(10-19(12)26(28)29)20(27)22-15-6-9-17-18(11-15)24-25(23-17)16-7-4-14(21)5-8-16/h2-11H,1H3,(H,22,27).
What are the key properties of N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide?
N-[2-(4-chlorophenyl)benzotriazol-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-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1363588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).