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

C12H15N3O4 — CID 51162924

IUPACN-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)C
InChIInChI=1S/C12H15N3O4/c1-8(12(17)14(2)3)13-11(16)9-5-4-6-10(7-9)15(18)19/h4-8H,1-3H3,(H,13,16)
InChIKeyUJARGKJBBJTUOF-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.80
Rot. Bonds4

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

N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51162924) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51162924
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)C
InChIInChI=1S/C12H15N3O4/c1-8(12(17)14(2)3)13-11(16)9-5-4-6-10(7-9)15(18)19/h4-8H,1-3H3,(H,13,16)
InChIKeyUJARGKJBBJTUOF-UHFFFAOYSA-N
XLogP0.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.80
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-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 52535579
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51177345
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[(2S)-1-[2-(3-chlorophenoxy)ethyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55934755

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51162924) is N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)C.
What is the InChIKey of N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is UJARGKJBBJTUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8(12(17)14(2)3)13-11(16)9-5-4-6-10(7-9)15(18)19/h4-8H,1-3H3,(H,13,16).
What are the key properties of N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51162924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).