2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid

C10H10ClNO2 — CID 72672685

IUPAC2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(N)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7/h2-5,9H,1,12H2,(H,13,14)
InChIKeyFNXSFSFMLPYHBU-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.98
Rot. Bonds3

About 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid

2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid (PubChem CID 72672685) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid
PubChem CID72672685
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(N)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7/h2-5,9H,1,12H2,(H,13,14)
InChIKeyFNXSFSFMLPYHBU-UHFFFAOYSA-N
XLogP1.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
(2R)-2-amino-2-(3-chlorophenyl)acetamide
CID 11286873
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
2-amino-2-[4-(3-chlorophenyl)phenyl]acetic acid
CID 77129538
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
3-amino-3-(3-chlorophenyl)propanoate
CID 22608540
2-(3-chlorophenyl)-2-hydrazinylacetic acid
CID 82125968
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-amino-2-(3-chlorophenyl)-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 155419045
(3S)-3-amino-3-[3-(3-chlorophenyl)phenyl]propanoic acid
CID 135366038
3-amino-3-[3-(3-chlorophenyl)phenyl]propanoic acid
CID 135366041

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid (CID 72672685) is 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid is C=C(C(=O)O)C(N)c1cccc(Cl)c1.
What is the InChIKey of 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid?
The InChIKey is FNXSFSFMLPYHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-6(10(13)14)9(12)7-3-2-4-8(11)5-7/h2-5,9H,1,12H2,(H,13,14).
What are the key properties of 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid?
2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid has a molecular weight of 211.65 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-chlorophenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 72672685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).