(4-nitrosoanilino) 2,4-dimethoxybenzoate

C15H14N2O5 — CID 4604656

IUPAC(4-nitrosoanilino) 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(N=O)cc2)c(OC)c1
InChIInChI=1S/C15H14N2O5/c1-20-12-7-8-13(14(9-12)21-2)15(18)22-17-11-5-3-10(16-19)4-6-11/h3-9,17H,1-2H3
InChIKeyZVARMHJTZBRMNR-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.29
Rot. Bonds6

About (4-nitrosoanilino) 2,4-dimethoxybenzoate

(4-nitrosoanilino) 2,4-dimethoxybenzoate (PubChem CID 4604656) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (4-nitrosoanilino) 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name(4-nitrosoanilino) 2,4-dimethoxybenzoate
PubChem CID4604656
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(4-nitrosoanilino) 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ONc2ccc(N=O)cc2)c(OC)c1
InChIInChI=1S/C15H14N2O5/c1-20-12-7-8-13(14(9-12)21-2)15(18)22-17-11-5-3-10(16-19)4-6-11/h3-9,17H,1-2H3
InChIKeyZVARMHJTZBRMNR-UHFFFAOYSA-N
XLogP3.29
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrosoanilino) 3-methoxybenzoate
CID 5228983
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
2,4-dimethoxybenzoate
CID 6947027
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
N-(4-ethoxyphenyl)-2,4-dimethoxybenzamide
CID 669318
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
methyl 2-(2,4-dimethoxyphenyl)prop-2-enoate
CID 116843206
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012

Frequently Asked Questions

What is the IUPAC name of (4-nitrosoanilino) 2,4-dimethoxybenzoate?
The IUPAC name of (4-nitrosoanilino) 2,4-dimethoxybenzoate (CID 4604656) is (4-nitrosoanilino) 2,4-dimethoxybenzoate.
What is the SMILES notation for (4-nitrosoanilino) 2,4-dimethoxybenzoate?
The canonical SMILES for (4-nitrosoanilino) 2,4-dimethoxybenzoate is COc1ccc(C(=O)ONc2ccc(N=O)cc2)c(OC)c1.
What is the InChIKey of (4-nitrosoanilino) 2,4-dimethoxybenzoate?
The InChIKey is ZVARMHJTZBRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-20-12-7-8-13(14(9-12)21-2)15(18)22-17-11-5-3-10(16-19)4-6-11/h3-9,17H,1-2H3.
What are the key properties of (4-nitrosoanilino) 2,4-dimethoxybenzoate?
(4-nitrosoanilino) 2,4-dimethoxybenzoate has a molecular weight of 302.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrosoanilino) 2,4-dimethoxybenzoate is sourced from PubChem (CID 4604656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).