3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one

C10H10ClNO3 — CID 134628673

IUPAC3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
SMILESCc1cc(C(=O)CCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-7-6-8(10(13)4-5-11)2-3-9(7)12(14)15/h2-3,6H,4-5H2,1H3
InChIKeyLUTJHHDAVHFYMY-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.71
Rot. Bonds4

About 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one

3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one (PubChem CID 134628673) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
PubChem CID134628673
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
SMILESCc1cc(C(=O)CCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO3/c1-7-6-8(10(13)4-5-11)2-3-9(7)12(14)15/h2-3,6H,4-5H2,1H3
InChIKeyLUTJHHDAVHFYMY-UHFFFAOYSA-N
XLogP2.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.71
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-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
1-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970
(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride
CID 58370468
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079352
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one (CID 134628673) is 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one is Cc1cc(C(=O)CCCl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one?
The InChIKey is LUTJHHDAVHFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-7-6-8(10(13)4-5-11)2-3-9(7)12(14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one?
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one has a molecular weight of 227.65 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one is sourced from PubChem (CID 134628673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).