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

C11H12ClNO3 — CID 82044523

IUPAC2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO3/c1-3-8-4-5-9(11(14)7(2)12)6-10(8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyBXDXRUSCPKUSDN-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.97
Rot. Bonds4

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

2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one (PubChem CID 82044523) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
PubChem CID82044523
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO3/c1-3-8-4-5-9(11(14)7(2)12)6-10(8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyBXDXRUSCPKUSDN-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide
CID 75450583
3-nitro-4-pentylbenzoyl chloride
CID 21484502
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966
(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one (CID 82044523) is 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one is CCc1ccc(C(=O)C(C)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one?
The InChIKey is BXDXRUSCPKUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-8-4-5-9(11(14)7(2)12)6-10(8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one?
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one has a molecular weight of 241.67 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 82044523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).