1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one

C10H10ClNO3 — CID 131520811

IUPAC1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C10H10ClNO3/c1-2-10(13)9-4-3-8(12(14)15)5-7(9)6-11/h3-5H,2,6H2,1H3
InChIKeyJOZMJACZRHSETO-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.93
Rot. Bonds4

About 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one

1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one (PubChem CID 131520811) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
PubChem CID131520811
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
SMILESCCC(=O)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C10H10ClNO3/c1-2-10(13)9-4-3-8(12(14)15)5-7(9)6-11/h3-5H,2,6H2,1H3
InChIKeyJOZMJACZRHSETO-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-ethyl-4-nitrobenzamide
CID 22004501
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
4-nitro-2-propylbenzoyl bromide
CID 22920954
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one (CID 131520811) is 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one is CCC(=O)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one?
The InChIKey is JOZMJACZRHSETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-2-10(13)9-4-3-8(12(14)15)5-7(9)6-11/h3-5H,2,6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one?
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one has a molecular weight of 227.65 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one is sourced from PubChem (CID 131520811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).