4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one

C12H14ClNO3 — CID 94271537

IUPAC4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
SMILESCCc1ccc(C(=O)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-2-9-5-6-10(8-11(9)14(16)17)12(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyAVEJHSNJBUPMPM-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.36
Rot. Bonds6

About 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one

4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one (PubChem CID 94271537) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
PubChem CID94271537
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
SMILESCCc1ccc(C(=O)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO3/c1-2-9-5-6-10(8-11(9)14(16)17)12(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyAVEJHSNJBUPMPM-UHFFFAOYSA-N
XLogP3.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-ethyl-3-nitrobenzamide
CID 57169483
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
CID 162135365
3-nitro-4-pentylbenzoyl chloride
CID 21484502
N-(4-ethyl-3-nitrophenyl)-5-oxo-5-phenylpentanamide
CID 108796232
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
1-(4-iodo-3-nitrophenyl)butan-1-one
CID 174678775
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
3-nitro-4-pentylbenzoic acid
CID 70306199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one (CID 94271537) is 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one is CCc1ccc(C(=O)CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one?
The InChIKey is AVEJHSNJBUPMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-9-5-6-10(8-11(9)14(16)17)12(15)4-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one?
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one has a molecular weight of 255.70 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one is sourced from PubChem (CID 94271537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).