4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid

C11H8ClNO5 — CID 172714776

IUPAC4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H8ClNO5/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(5-7)13(17)18/h2-5H,1H3,(H,15,16)
InChIKeyFSHZBTODKXOYIU-UHFFFAOYSA-N
MW269.64 g/mol
LogP2.46
Rot. Bonds4

About 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid

4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 172714776) has the molecular formula C11H8ClNO5 and a molecular weight of 269.64 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
PubChem CID172714776
Molecular FormulaC11H8ClNO5
Molecular Weight269.64 g/mol
Exact Mass269.01
IUPAC Name4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H8ClNO5/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(5-7)13(17)18/h2-5H,1H3,(H,15,16)
InChIKeyFSHZBTODKXOYIU-UHFFFAOYSA-N
XLogP2.46
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
4-chloro-3-nitrobenzohydrazide
CID 3704353
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 51124226
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
(2E)-2-[(E)-1-(4-chloro-3-nitrophenyl)ethylidenehydrazinylidene]-1,2-diphenylethanone
CID 18207176

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid (CID 172714776) is 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid is CC(=CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is FSHZBTODKXOYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO5/c1-6(11(15)16)4-10(14)7-2-3-8(12)9(5-7)13(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid?
4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 269.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 172714776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).