2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide

C20H14ClN5O4 — CID 5217163

IUPAC2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C20H14ClN5O4/c1-30-15-6-3-13(4-7-15)25-23-18-9-2-12(10-19(18)24-25)22-20(27)16-11-14(26(28)29)5-8-17(16)21/h2-11H,1H3,(H,22,27)
InChIKeyKSJCHJRGPXQXBU-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.24
Rot. Bonds5

About 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide

2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide (PubChem CID 5217163) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
PubChem CID5217163
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC Name2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C20H14ClN5O4/c1-30-15-6-3-13(4-7-15)25-23-18-9-2-12(10-19(18)24-25)22-20(27)16-11-14(26(28)29)5-8-17(16)21/h2-11H,1H3,(H,22,27)
InChIKeyKSJCHJRGPXQXBU-UHFFFAOYSA-N
XLogP4.24
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
CID 3117240
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-2-methylbenzamide
CID 1102702
2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
2-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 1363425
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2,4-dimethoxybenzamide
CID 17027052
5-bromo-2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]benzamide
CID 1108421
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide (CID 5217163) is 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide is COc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
The InChIKey is KSJCHJRGPXQXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O4/c1-30-15-6-3-13(4-7-15)25-23-18-9-2-12(10-19(18)24-25)22-20(27)16-11-14(26(28)29)5-8-17(16)21/h2-11H,1H3,(H,22,27).
What are the key properties of 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide has a molecular weight of 423.82 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 5217163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).