2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid

C11H10ClNO3 — CID 169482209

IUPAC2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid
SMILESNC(=O)C=Cc1ccc(Cl)c(CC(=O)O)c1
InChIInChI=1S/C11H10ClNO3/c12-9-3-1-7(2-4-10(13)14)5-8(9)6-11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16)
InChIKeyMFLSAVSJIDQJGB-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.47
Rot. Bonds4

About 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid

2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid (PubChem CID 169482209) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid
PubChem CID169482209
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid
SMILESNC(=O)C=Cc1ccc(Cl)c(CC(=O)O)c1
InChIInChI=1S/C11H10ClNO3/c12-9-3-1-7(2-4-10(13)14)5-8(9)6-11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16)
InChIKeyMFLSAVSJIDQJGB-UHFFFAOYSA-N
XLogP1.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.47
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

(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enamide
CID 131243997
(Z)-3-[4-(3,4-dichlorophenyl)phenyl]prop-2-enamide
CID 170876865
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
3-(4-chloro-3-phenoxyphenyl)prop-2-enamide
CID 175380872
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
3-(3-chloro-4-sulfamoylphenyl)prop-2-enamide
CID 169482354
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(Z)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 55267916
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
(Z)-3-(3,5-dichlorophenyl)prop-2-enamide
CID 170876496
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid?
The IUPAC name of 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid (CID 169482209) is 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid?
The canonical SMILES for 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid is NC(=O)C=Cc1ccc(Cl)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid?
The InChIKey is MFLSAVSJIDQJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c12-9-3-1-7(2-4-10(13)14)5-8(9)6-11(15)16/h1-5H,6H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid?
2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid has a molecular weight of 239.66 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid is sourced from PubChem (CID 169482209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).