4-(3-chlorophenyl)-3-nitrobut-3-en-2-one

C10H8ClNO3 — CID 54126740

IUPAC4-(3-chlorophenyl)-3-nitrobut-3-en-2-one
SMILESCC(=O)C(=Cc1cccc(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO3/c1-7(13)10(12(14)15)6-8-3-2-4-9(11)5-8/h2-6H,1H3
InChIKeyNRMJIHOSLOCFGY-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.55
Rot. Bonds3

About 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one

4-(3-chlorophenyl)-3-nitrobut-3-en-2-one (PubChem CID 54126740) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-nitrobut-3-en-2-one
PubChem CID54126740
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name4-(3-chlorophenyl)-3-nitrobut-3-en-2-one
SMILESCC(=O)C(=Cc1cccc(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO3/c1-7(13)10(12(14)15)6-8-3-2-4-9(11)5-8/h2-6H,1H3
InChIKeyNRMJIHOSLOCFGY-UHFFFAOYSA-N
XLogP2.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(2-chlorophenyl)-3-nitrobut-3-en-2-one
CID 54137180
1-chloro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948604
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial
CID 11370939
(Z)-3-(3-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
CID 76913009
1-chloro-3-[(E)-2-methylpent-1-enyl]benzene
CID 174941626
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
CID 75539548
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
3-(3-chlorophenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340878
1-fluoro-3-(2-nitroprop-1-enyl)benzene
CID 74315808
(7-nitroquinolin-8-yl) (E)-3-(3-chlorophenyl)-2-methylprop-2-enoate
CID 6434051

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one?
The IUPAC name of 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one (CID 54126740) is 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one is CC(=O)C(=Cc1cccc(Cl)c1)[N+](=O)[O-].
What is the InChIKey of 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one?
The InChIKey is NRMJIHOSLOCFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-7(13)10(12(14)15)6-8-3-2-4-9(11)5-8/h2-6H,1H3.
What are the key properties of 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one?
4-(3-chlorophenyl)-3-nitrobut-3-en-2-one has a molecular weight of 225.63 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-nitrobut-3-en-2-one is sourced from PubChem (CID 54126740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).