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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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).