2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one

C11H13ClN2O3 — CID 20528445

IUPAC2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
SMILESCNCCC(Cl)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3/c1-13-6-5-10(12)11(15)8-3-2-4-9(7-8)14(16)17/h2-4,7,10,13H,5-6H2,1H3
InChIKeyWJTOVDUGWLTGAC-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.99
Rot. Bonds6

About 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one

2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one (PubChem CID 20528445) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
PubChem CID20528445
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
SMILESCNCCC(Cl)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3/c1-13-6-5-10(12)11(15)8-3-2-4-9(7-8)14(16)17/h2-4,7,10,13H,5-6H2,1H3
InChIKeyWJTOVDUGWLTGAC-UHFFFAOYSA-N
XLogP1.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
CID 20528469
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
2-chloro-2-(4-fluorophenyl)-1-(3-nitrophenyl)ethanone
CID 81242654
2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
CID 45141378
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
ethane;methyl 3-nitrobenzoate
CID 166455377
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
The IUPAC name of 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one (CID 20528445) is 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one.
What is the SMILES notation for 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
The canonical SMILES for 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one is CNCCC(Cl)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
The InChIKey is WJTOVDUGWLTGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-13-6-5-10(12)11(15)8-3-2-4-9(7-8)14(16)17/h2-4,7,10,13H,5-6H2,1H3.
What are the key properties of 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one has a molecular weight of 256.69 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one is sourced from PubChem (CID 20528445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).