3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid

C13H10ClNO3 — CID 170837570

IUPAC3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1ccc(C#N)cc1C=CC(=O)O
InChIInChI=1S/C13H10ClNO3/c1-8(16)13(14)11-4-2-9(7-15)6-10(11)3-5-12(17)18/h2-6,13H,1H3,(H,17,18)
InChIKeyBLPFFLOMCWEJCP-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid

3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid (PubChem CID 170837570) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
PubChem CID170837570
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1ccc(C#N)cc1C=CC(=O)O
InChIInChI=1S/C13H10ClNO3/c1-8(16)13(14)11-4-2-9(7-15)6-10(11)3-5-12(17)18/h2-6,13H,1H3,(H,17,18)
InChIKeyBLPFFLOMCWEJCP-UHFFFAOYSA-N
XLogP2.52
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
(E)-3-[2-(1-chloro-2-oxopropyl)-4-methylphenyl]prop-2-enoic acid
CID 134616975
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
CID 170837534
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
CID 130780171
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid (CID 170837570) is 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid is CC(=O)C(Cl)c1ccc(C#N)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid?
The InChIKey is BLPFFLOMCWEJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c1-8(16)13(14)11-4-2-9(7-15)6-10(11)3-5-12(17)18/h2-6,13H,1H3,(H,17,18).
What are the key properties of 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid?
3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid has a molecular weight of 263.68 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid is sourced from PubChem (CID 170837570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).