1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one

C10H10ClNO3 — CID 131400038

IUPAC1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one
SMILESCC(=O)C(Cl)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO3/c1-6-3-8(10(11)7(2)13)5-9(4-6)12(14)15/h3-5,10H,1-2H3
InChIKeyGLNGLYJPXZUNSF-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.77
Rot. Bonds3

About 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one

1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one (PubChem CID 131400038) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one
PubChem CID131400038
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one
SMILESCC(=O)C(Cl)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO3/c1-6-3-8(10(11)7(2)13)5-9(4-6)12(14)15/h3-5,10H,1-2H3
InChIKeyGLNGLYJPXZUNSF-UHFFFAOYSA-N
XLogP2.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.77
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-(4-nitrophenyl)propan-2-one
CID 13381943
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134621105
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722
1-chloro-1-(3,5-diaminophenyl)propan-2-one
CID 131191279
3-methyl-5-nitrobenzenethiol
CID 91873852
CID 175600480
CID 175600480
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
(3-methyl-5-nitrophenyl)methanol
CID 14033015
4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine
CID 142963025
(3,4-difluorophenyl)-(3-methyl-5-nitrophenyl)methanamine
CID 43825521
2-methyl-1-(3-methyl-5-nitrophenyl)-2-phenylpropan-1-amine
CID 43825519

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one (CID 131400038) is 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one is CC(=O)C(Cl)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one?
The InChIKey is GLNGLYJPXZUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-6-3-8(10(11)7(2)13)5-9(4-6)12(14)15/h3-5,10H,1-2H3.
What are the key properties of 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one?
1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one has a molecular weight of 227.65 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one is sourced from PubChem (CID 131400038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).