2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride

C10H10Cl2N2O2 — CID 129164688

IUPAC2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
SMILESCl.N#Cc1ccc(CC(N)C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClN2O2.ClH/c11-8-3-6(1-2-7(8)5-12)4-9(13)10(14)15;/h1-3,9H,4,13H2,(H,14,15);1H
InChIKeyBRBNGGNCCHQYKC-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.59
Rot. Bonds3

About 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride

2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride (PubChem CID 129164688) has the molecular formula C10H10Cl2N2O2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
PubChem CID129164688
Molecular FormulaC10H10Cl2N2O2
Molecular Weight261.11 g/mol
Exact Mass260.01
IUPAC Name2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
SMILESCl.N#Cc1ccc(CC(N)C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClN2O2.ClH/c11-8-3-6(1-2-7(8)5-12)4-9(13)10(14)15;/h1-3,9H,4,13H2,(H,14,15);1H
InChIKeyBRBNGGNCCHQYKC-UHFFFAOYSA-N
XLogP1.59
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
CID 139968556
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
(2S)-2-amino-5-[(4-cyano-3-(18F)fluorophenyl)methyl]hexanedioic acid
CID 89445670
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-[3,4-dichloro-5-[4-(hydroxymethyl)phenyl]phenyl]propanoic acid
CID 127025768
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride (CID 129164688) is 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride is Cl.N#Cc1ccc(CC(N)C(=O)O)cc1Cl.
What is the InChIKey of 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride?
The InChIKey is BRBNGGNCCHQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2.ClH/c11-8-3-6(1-2-7(8)5-12)4-9(13)10(14)15;/h1-3,9H,4,13H2,(H,14,15);1H.
What are the key properties of 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride?
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride has a molecular weight of 261.11 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 129164688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).