1-(3-chloro-2,4-dinitrophenyl)propan-1-one

C9H7ClN2O5 — CID 174987779

IUPAC1-(3-chloro-2,4-dinitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5/c1-2-7(13)5-3-4-6(11(14)15)8(10)9(5)12(16)17/h3-4H,2H2,1H3
InChIKeyOZFLQRGABMHSJV-UHFFFAOYSA-N
MW258.62 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-chloro-2,4-dinitrophenyl)propan-1-one

1-(3-chloro-2,4-dinitrophenyl)propan-1-one (PubChem CID 174987779) has the molecular formula C9H7ClN2O5 and a molecular weight of 258.62 g/mol. Its IUPAC name is 1-(3-chloro-2,4-dinitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloro-2,4-dinitrophenyl)propan-1-one
PubChem CID174987779
Molecular FormulaC9H7ClN2O5
Molecular Weight258.62 g/mol
Exact Mass258.00
IUPAC Name1-(3-chloro-2,4-dinitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O5/c1-2-7(13)5-3-4-6(11(14)15)8(10)9(5)12(16)17/h3-4H,2H2,1H3
InChIKeyOZFLQRGABMHSJV-UHFFFAOYSA-N
XLogP2.75
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2,4-dinitrophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one
CID 164914777
1-(2,6-dichloro-3-nitrophenyl)butan-1-one
CID 162147986
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
CID 115994733
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
2-chloro-3-[2-(diethylamino)ethyl]-4-nitrobenzoic acid
CID 67908018
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-dinitrophenyl)propan-1-one?
The IUPAC name of 1-(3-chloro-2,4-dinitrophenyl)propan-1-one (CID 174987779) is 1-(3-chloro-2,4-dinitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3-chloro-2,4-dinitrophenyl)propan-1-one?
The canonical SMILES for 1-(3-chloro-2,4-dinitrophenyl)propan-1-one is CCC(=O)c1ccc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2,4-dinitrophenyl)propan-1-one?
The InChIKey is OZFLQRGABMHSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5/c1-2-7(13)5-3-4-6(11(14)15)8(10)9(5)12(16)17/h3-4H,2H2,1H3.
What are the key properties of 1-(3-chloro-2,4-dinitrophenyl)propan-1-one?
1-(3-chloro-2,4-dinitrophenyl)propan-1-one has a molecular weight of 258.62 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,4-dinitrophenyl)propan-1-one is sourced from PubChem (CID 174987779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).