4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide

C20H15N5O4 — CID 1095350

IUPAC4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O4/c1-29-19-10-7-13(11-18(19)25(27)28)20(26)21-14-8-9-16-17(12-14)23-24(22-16)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,26)
InChIKeyFZHHSHZYPLFBCT-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.59
Rot. Bonds5

About 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide

4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 1095350) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
PubChem CID1095350
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N5O4/c1-29-19-10-7-13(11-18(19)25(27)28)20(26)21-14-8-9-16-17(12-14)23-24(22-16)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,26)
InChIKeyFZHHSHZYPLFBCT-UHFFFAOYSA-N
XLogP3.59
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.59
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

N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117274
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 56508343
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
3-bromo-N-[2-(3-chlorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 19577633
3,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220047
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide (CID 1095350) is 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide is COc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is FZHHSHZYPLFBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c1-29-19-10-7-13(11-18(19)25(27)28)20(26)21-14-8-9-16-17(12-14)23-24(22-16)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,26).
What are the key properties of 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide?
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 389.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 1095350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).