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

C9H8ClNO3 — CID 13381943

IUPAC1-chloro-1-(4-nitrophenyl)propan-2-one
SMILESCC(=O)C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8ClNO3/c1-6(12)9(10)7-2-4-8(5-3-7)11(13)14/h2-5,9H,1H3
InChIKeyCTTPFNUVCZZKIC-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.46
Rot. Bonds3

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

1-chloro-1-(4-nitrophenyl)propan-2-one (PubChem CID 13381943) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 1-chloro-1-(4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-nitrophenyl)propan-2-one
PubChem CID13381943
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name1-chloro-1-(4-nitrophenyl)propan-2-one
SMILESCC(=O)C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8ClNO3/c1-6(12)9(10)7-2-4-8(5-3-7)11(13)14/h2-5,9H,1H3
InChIKeyCTTPFNUVCZZKIC-UHFFFAOYSA-N
XLogP2.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.46
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

2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973
1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one
CID 131400038
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
bis(4-nitrophenyl)methanol
CID 12768612
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(2R)-2-bromo-2-(4-nitrophenyl)acetyl chloride
CID 101030813
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-nitrophenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(4-nitrophenyl)propan-2-one (CID 13381943) is 1-chloro-1-(4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(4-nitrophenyl)propan-2-one is CC(=O)C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-chloro-1-(4-nitrophenyl)propan-2-one?
The InChIKey is CTTPFNUVCZZKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-6(12)9(10)7-2-4-8(5-3-7)11(13)14/h2-5,9H,1H3.
What are the key properties of 1-chloro-1-(4-nitrophenyl)propan-2-one?
1-chloro-1-(4-nitrophenyl)propan-2-one has a molecular weight of 213.62 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-nitrophenyl)propan-2-one is sourced from PubChem (CID 13381943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).