2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide

C12H14ClN3O4 — CID 47148658

IUPAC2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)C
InChIInChI=1S/C12H14ClN3O4/c1-7(12(18)15(2)3)14-11(17)9-5-4-8(16(19)20)6-10(9)13/h4-7H,1-3H3,(H,14,17)
InChIKeyYAROHKQXFJMHPA-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.45
Rot. Bonds4

About 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide

2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 47148658) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID47148658
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)C
InChIInChI=1S/C12H14ClN3O4/c1-7(12(18)15(2)3)14-11(17)9-5-4-8(16(19)20)6-10(9)13/h4-7H,1-3H3,(H,14,17)
InChIKeyYAROHKQXFJMHPA-UHFFFAOYSA-N
XLogP1.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide (CID 47148658) is 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)C.
What is the InChIKey of 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is YAROHKQXFJMHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-7(12(18)15(2)3)14-11(17)9-5-4-8(16(19)20)6-10(9)13/h4-7H,1-3H3,(H,14,17).
What are the key properties of 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 299.71 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 47148658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).