3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride

C10H12ClNO5 — CID 131859893

IUPAC3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
SMILESCOc1c(N)cc(C(=O)O)cc1OC(C)=O.Cl
InChIInChI=1S/C10H11NO5.ClH/c1-5(12)16-8-4-6(10(13)14)3-7(11)9(8)15-2;/h3-4H,11H2,1-2H3,(H,13,14);1H
InChIKeyKXPBUEYEECJCPD-UHFFFAOYSA-N
MW261.66 g/mol
LogP1.32
Rot. Bonds3

About 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride

3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride (PubChem CID 131859893) has the molecular formula C10H12ClNO5 and a molecular weight of 261.66 g/mol. Its IUPAC name is 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
PubChem CID131859893
Molecular FormulaC10H12ClNO5
Molecular Weight261.66 g/mol
Exact Mass261.04
IUPAC Name3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
SMILESCOc1c(N)cc(C(=O)O)cc1OC(C)=O.Cl
InChIInChI=1S/C10H11NO5.ClH/c1-5(12)16-8-4-6(10(13)14)3-7(11)9(8)15-2;/h3-4H,11H2,1-2H3,(H,13,14);1H
InChIKeyKXPBUEYEECJCPD-UHFFFAOYSA-N
XLogP1.32
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
3-(2-aminophenyl)-4,5-dimethoxybenzoic acid
CID 82038920
4-amino-3-methoxy-5-sulfanylbenzoic acid
CID 23091979
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride?
The IUPAC name of 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride (CID 131859893) is 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride?
The canonical SMILES for 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride is COc1c(N)cc(C(=O)O)cc1OC(C)=O.Cl.
What is the InChIKey of 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride?
The InChIKey is KXPBUEYEECJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.ClH/c1-5(12)16-8-4-6(10(13)14)3-7(11)9(8)15-2;/h3-4H,11H2,1-2H3,(H,13,14);1H.
What are the key properties of 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride?
3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride has a molecular weight of 261.66 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride is sourced from PubChem (CID 131859893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).