4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid

C15H14N2O5 — CID 15998262

IUPAC4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid
SMILESCOc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5/c1-9-3-6-14(22-2)12(7-9)16-11-5-4-10(15(18)19)8-13(11)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyCSAYXUVPUDUXAA-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.35
Rot. Bonds5

About 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid

4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid (PubChem CID 15998262) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid
PubChem CID15998262
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid
SMILESCOc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5/c1-9-3-6-14(22-2)12(7-9)16-11-5-4-10(15(18)19)8-13(11)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyCSAYXUVPUDUXAA-UHFFFAOYSA-N
XLogP3.35
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 2850604
4-[(2-Methoxyphenyl)amino]-3-nitrobenzoic acid
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CID 874576
4-(4-Methoxyanilino)-3-nitrobenzamide
CID 4883496
3-Amino-4-[(2-ethoxyphenyl)amino]benzoic acid
CID 5155036
3-Amino-4-[(3-methoxyphenyl)amino]benzoic acid
CID 5155455
2-(4-Methoxyphenyl)ethyl 4-amino-3-nitrobenzoate
CID 8246695
4-[(2-Ethoxyphenyl)amino]-3-nitrobenzoic acid
CID 15996456
2-(4-Methoxy-2-nitroanilino)benzoic acid
CID 614334
4-[(3-Methoxyphenyl)amino]-3-nitrobenzoic acid
CID 299104
4-methoxy-3-[(4-nitrobenzoyl)amino]-N-phenylbenzamide
CID 1378052
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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid (CID 15998262) is 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid is COc1ccc(C)cc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid?
The InChIKey is CSAYXUVPUDUXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-9-3-6-14(22-2)12(7-9)16-11-5-4-10(15(18)19)8-13(11)17(20)21/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid?
4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid has a molecular weight of 302.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 15998262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).