3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid

C12H10ClNO5 — CID 170837534

IUPAC3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1cc([N+](=O)[O-])ccc1C=CC(=O)O
InChIInChI=1S/C12H10ClNO5/c1-7(15)12(13)10-6-9(14(18)19)4-2-8(10)3-5-11(16)17/h2-6,12H,1H3,(H,16,17)
InChIKeyIQPUPWMADTZPFH-UHFFFAOYSA-N
MW283.67 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid

3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid (PubChem CID 170837534) has the molecular formula C12H10ClNO5 and a molecular weight of 283.67 g/mol. Its IUPAC name is 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
PubChem CID170837534
Molecular FormulaC12H10ClNO5
Molecular Weight283.67 g/mol
Exact Mass283.02
IUPAC Name3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
SMILESCC(=O)C(Cl)c1cc([N+](=O)[O-])ccc1C=CC(=O)O
InChIInChI=1S/C12H10ClNO5/c1-7(15)12(13)10-6-9(14(18)19)4-2-8(10)3-5-11(16)17/h2-6,12H,1H3,(H,16,17)
InChIKeyIQPUPWMADTZPFH-UHFFFAOYSA-N
XLogP2.56
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(1-chloro-2-oxopropyl)-4-methylphenyl]prop-2-enoic acid
CID 134616975
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
CID 170837570
(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 29018854
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid
CID 82453485
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid (CID 170837534) is 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid is CC(=O)C(Cl)c1cc([N+](=O)[O-])ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid?
The InChIKey is IQPUPWMADTZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5/c1-7(15)12(13)10-6-9(14(18)19)4-2-8(10)3-5-11(16)17/h2-6,12H,1H3,(H,16,17).
What are the key properties of 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid?
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid has a molecular weight of 283.67 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 170837534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).