1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one

C11H12ClNO3 — CID 131320722

IUPAC1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
SMILESCCc1ccc(C(Cl)C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO3/c1-3-8-4-5-9(11(12)7(2)14)6-10(8)13(15)16/h4-6,11H,3H2,1-2H3
InChIKeyZTQNGRQOAAZUCV-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.03
Rot. Bonds4

About 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one

1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one (PubChem CID 131320722) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
PubChem CID131320722
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
SMILESCCc1ccc(C(Cl)C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO3/c1-3-8-4-5-9(11(12)7(2)14)6-10(8)13(15)16/h4-6,11H,3H2,1-2H3
InChIKeyZTQNGRQOAAZUCV-UHFFFAOYSA-N
XLogP3.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.03
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

1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
2-(4-butyl-3-nitrophenyl)-1-chloropropan-1-amine
CID 70383059
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131309760
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131388274
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one (CID 131320722) is 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one is CCc1ccc(C(Cl)C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one?
The InChIKey is ZTQNGRQOAAZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-8-4-5-9(11(12)7(2)14)6-10(8)13(15)16/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one?
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one has a molecular weight of 241.67 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one is sourced from PubChem (CID 131320722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).