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

C12H14ClN3O4 — CID 79831913

IUPAC3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
SMILESCC(NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C(=O)N(C)C
InChIInChI=1S/C12H14ClN3O4/c1-7(12(18)15(2)3)14-11(17)8-5-4-6-9(13)10(8)16(19)20/h4-7H,1-3H3,(H,14,17)
InChIKeyXFVQTRAXMBQCKA-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.45
Rot. Bonds4

About 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide

3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide (PubChem CID 79831913) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
PubChem CID79831913
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
SMILESCC(NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C(=O)N(C)C
InChIInChI=1S/C12H14ClN3O4/c1-7(12(18)15(2)3)14-11(17)8-5-4-6-9(13)10(8)16(19)20/h4-7H,1-3H3,(H,14,17)
InChIKeyXFVQTRAXMBQCKA-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

2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide
CID 115681576
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
CID 79817560
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide (CID 79831913) is 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide is CC(NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C(=O)N(C)C.
What is the InChIKey of 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
The InChIKey is XFVQTRAXMBQCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-7(12(18)15(2)3)14-11(17)8-5-4-6-9(13)10(8)16(19)20/h4-7H,1-3H3,(H,14,17).
What are the key properties of 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-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 3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 79831913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).