2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride

C13H14ClNO3 — CID 174448664

IUPAC2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
SMILESCl.NC1=CC=C(c2ccccc2)CC1(O)C(=O)O
InChIInChI=1S/C13H13NO3.ClH/c14-11-7-6-10(8-13(11,17)12(15)16)9-4-2-1-3-5-9;/h1-7,17H,8,14H2,(H,15,16);1H
InChIKeyXEAVIUYVTKXIIV-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.55
Rot. Bonds2

About 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride

2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride (PubChem CID 174448664) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
PubChem CID174448664
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride
SMILESCl.NC1=CC=C(c2ccccc2)CC1(O)C(=O)O
InChIInChI=1S/C13H13NO3.ClH/c14-11-7-6-10(8-13(11,17)12(15)16)9-4-2-1-3-5-9;/h1-7,17H,8,14H2,(H,15,16);1H
InChIKeyXEAVIUYVTKXIIV-UHFFFAOYSA-N
XLogP1.55
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70700084
1,5-dihydroxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174759391
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 155677478
2-amino-1-methoxy-5-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 174744766
1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699547
1,2-difluoro-5-phenylcyclohexa-2,4-dien-1-amine
CID 174700520
5-phenylcyclohexa-2,4-diene-1,1-dicarbaldehyde
CID 130276656
4-[2-amino-5-(4-aminophenyl)-1-(3-carboxypropoxy)cyclohexa-2,4-dien-1-yl]oxybutanoic acid
CID 67750199
1-(4-phenylcyclohexa-1,3-dien-1-yl)ethanone
CID 163869651
5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid
CID 69282430
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride (CID 174448664) is 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride is Cl.NC1=CC=C(c2ccccc2)CC1(O)C(=O)O.
What is the InChIKey of 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
The InChIKey is XEAVIUYVTKXIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3.ClH/c14-11-7-6-10(8-13(11,17)12(15)16)9-4-2-1-3-5-9;/h1-7,17H,8,14H2,(H,15,16);1H.
What are the key properties of 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride?
2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride has a molecular weight of 267.71 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-hydroxy-5-phenylcyclohexa-2,4-diene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 174448664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).