(4-nitrosoanilino) 3-methoxybenzoate

C14H12N2O4 — CID 5228983

IUPAC(4-nitrosoanilino) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ONc2ccc(N=O)cc2)c1
InChIInChI=1S/C14H12N2O4/c1-19-13-4-2-3-10(9-13)14(17)20-16-12-7-5-11(15-18)6-8-12/h2-9,16H,1H3
InChIKeyVEHAFUVXTMUXLM-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.28
Rot. Bonds5

About (4-nitrosoanilino) 3-methoxybenzoate

(4-nitrosoanilino) 3-methoxybenzoate (PubChem CID 5228983) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (4-nitrosoanilino) 3-methoxybenzoate.

Molecular Properties

Compound Name(4-nitrosoanilino) 3-methoxybenzoate
PubChem CID5228983
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(4-nitrosoanilino) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ONc2ccc(N=O)cc2)c1
InChIInChI=1S/C14H12N2O4/c1-19-13-4-2-3-10(9-13)14(17)20-16-12-7-5-11(15-18)6-8-12/h2-9,16H,1H3
InChIKeyVEHAFUVXTMUXLM-UHFFFAOYSA-N
XLogP3.28
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
CID 5121044
(4-nitrosoanilino) 2,4-dimethoxybenzoate
CID 4604656
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
methyl 3-anilinooxybenzoate
CID 54183467
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142

Frequently Asked Questions

What is the IUPAC name of (4-nitrosoanilino) 3-methoxybenzoate?
The IUPAC name of (4-nitrosoanilino) 3-methoxybenzoate (CID 5228983) is (4-nitrosoanilino) 3-methoxybenzoate.
What is the SMILES notation for (4-nitrosoanilino) 3-methoxybenzoate?
The canonical SMILES for (4-nitrosoanilino) 3-methoxybenzoate is COc1cccc(C(=O)ONc2ccc(N=O)cc2)c1.
What is the InChIKey of (4-nitrosoanilino) 3-methoxybenzoate?
The InChIKey is VEHAFUVXTMUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-19-13-4-2-3-10(9-13)14(17)20-16-12-7-5-11(15-18)6-8-12/h2-9,16H,1H3.
What are the key properties of (4-nitrosoanilino) 3-methoxybenzoate?
(4-nitrosoanilino) 3-methoxybenzoate has a molecular weight of 272.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrosoanilino) 3-methoxybenzoate is sourced from PubChem (CID 5228983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).