2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid

C15H16ClNO2 — CID 174854595

IUPAC2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESNC(CC1(Cl)C=CC(c2ccccc2)=CC1)C(=O)O
InChIInChI=1S/C15H16ClNO2/c16-15(10-13(17)14(18)19)8-6-12(7-9-15)11-4-2-1-3-5-11/h1-8,13H,9-10,17H2,(H,18,19)
InChIKeyDVEPIRIKONAEFR-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.81
Rot. Bonds4

About 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid

2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 174854595) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID174854595
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
SMILESNC(CC1(Cl)C=CC(c2ccccc2)=CC1)C(=O)O
InChIInChI=1S/C15H16ClNO2/c16-15(10-13(17)14(18)19)8-6-12(7-9-15)11-4-2-1-3-5-11/h1-8,13H,9-10,17H2,(H,18,19)
InChIKeyDVEPIRIKONAEFR-UHFFFAOYSA-N
XLogP2.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid (CID 174854595) is 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid is NC(CC1(Cl)C=CC(c2ccccc2)=CC1)C(=O)O.
What is the InChIKey of 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is DVEPIRIKONAEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-15(10-13(17)14(18)19)8-6-12(7-9-15)11-4-2-1-3-5-11/h1-8,13H,9-10,17H2,(H,18,19).
What are the key properties of 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid?
2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 277.75 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 174854595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).