benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone

C14H10N4O4 — CID 776302

IUPACbenzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O4/c1-22-13-7-6-9(8-12(13)18(20)21)14(19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
InChIKeyWCQXFSFPDKBEIH-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.04
Rot. Bonds3

About benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone

benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 776302) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone
PubChem CID776302
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Namebenzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O4/c1-22-13-7-6-9(8-12(13)18(20)21)14(19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
InChIKeyWCQXFSFPDKBEIH-UHFFFAOYSA-N
XLogP2.04
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
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

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
N-(2-methoxyphenyl)-1-methyl-1H-benzotriazole-5-carboxamide
CID 1088600
Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide
CID 711896
4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide
CID 1227072
Benzotriazol-1-yl-(4-butoxyphenyl)methanone
CID 4936110
N-[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1363707
[4-(2-Methoxyphenyl)piperazin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
CID 172434311
Benzotriazol-1-yl-(4-ethoxyphenyl)methanone
CID 743718
4-ethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 1009794
Cambridge id 5751569
CID 1095350
4-methoxy-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216143

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone (CID 776302) is benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)n2nnc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is WCQXFSFPDKBEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-22-13-7-6-9(8-12(13)18(20)21)14(19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3.
What are the key properties of benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone?
benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 298.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 776302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).