N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide

C12H14N4O4 — CID 103952523

IUPACN-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
SMILESCNC(=O)c1ccc(NC2CNC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c1-13-12(18)7-2-3-9(10(4-7)16(19)20)15-8-5-11(17)14-6-8/h2-4,8,15H,5-6H2,1H3,(H,13,18)(H,14,17)
InChIKeyOARRZFBKNLASOB-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.25
Rot. Bonds4

About N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide

N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide (PubChem CID 103952523) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
PubChem CID103952523
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
SMILESCNC(=O)c1ccc(NC2CNC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O4/c1-13-12(18)7-2-3-9(10(4-7)16(19)20)15-8-5-11(17)14-6-8/h2-4,8,15H,5-6H2,1H3,(H,13,18)(H,14,17)
InChIKeyOARRZFBKNLASOB-UHFFFAOYSA-N
XLogP0.25
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661070
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide
CID 78962011
4-anilino-3-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616996
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
CID 97259594
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide (CID 103952523) is N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide is CNC(=O)c1ccc(NC2CNC(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide?
The InChIKey is OARRZFBKNLASOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-13-12(18)7-2-3-9(10(4-7)16(19)20)15-8-5-11(17)14-6-8/h2-4,8,15H,5-6H2,1H3,(H,13,18)(H,14,17).
What are the key properties of N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide?
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide has a molecular weight of 278.27 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide is sourced from PubChem (CID 103952523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).