1-(4-chlorophenyl)-2-nitrobutan-1-one

C10H10ClNO3 — CID 11601047

IUPAC1-(4-chlorophenyl)-2-nitrobutan-1-one
SMILESCCC(C(=O)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-2-9(12(14)15)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3
InChIKeyOKEKOUHPDCCZJS-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-chlorophenyl)-2-nitrobutan-1-one

1-(4-chlorophenyl)-2-nitrobutan-1-one (PubChem CID 11601047) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-nitrobutan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-nitrobutan-1-one
PubChem CID11601047
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name1-(4-chlorophenyl)-2-nitrobutan-1-one
SMILESCCC(C(=O)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-2-9(12(14)15)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3
InChIKeyOKEKOUHPDCCZJS-UHFFFAOYSA-N
XLogP2.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-nitrobutan-1-one
CID 11665643
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
CID 86245212
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
2-butan-2-ylsulfanyl-1-(4-chlorophenyl)propan-1-one
CID 43412517
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-nitrobutan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-nitrobutan-1-one (CID 11601047) is 1-(4-chlorophenyl)-2-nitrobutan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-nitrobutan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-nitrobutan-1-one is CCC(C(=O)c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-2-nitrobutan-1-one?
The InChIKey is OKEKOUHPDCCZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-2-9(12(14)15)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-nitrobutan-1-one?
1-(4-chlorophenyl)-2-nitrobutan-1-one has a molecular weight of 227.65 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-nitrobutan-1-one is sourced from PubChem (CID 11601047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).