N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide

C13H16N4O4 — CID 78962011

IUPACN-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCC2CCC(=O)N2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-14-13(19)8-2-4-10(11(6-8)17(20)21)15-7-9-3-5-12(18)16-9/h2,4,6,9,15H,3,5,7H2,1H3,(H,14,19)(H,16,18)
InChIKeyAJKFZRLKJAKWOK-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.64
Rot. Bonds5

About N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide

N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide (PubChem CID 78962011) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide
PubChem CID78962011
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide
SMILESCNC(=O)c1ccc(NCC2CCC(=O)N2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-14-13(19)8-2-4-10(11(6-8)17(20)21)15-7-9-3-5-12(18)16-9/h2,4,6,9,15H,3,5,7H2,1H3,(H,14,19)(H,16,18)
InChIKeyAJKFZRLKJAKWOK-UHFFFAOYSA-N
XLogP0.64
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.64
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

N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide (CID 78962011) is N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide is CNC(=O)c1ccc(NCC2CCC(=O)N2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide?
The InChIKey is AJKFZRLKJAKWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-14-13(19)8-2-4-10(11(6-8)17(20)21)15-7-9-3-5-12(18)16-9/h2,4,6,9,15H,3,5,7H2,1H3,(H,14,19)(H,16,18).
What are the key properties of N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide?
N-methyl-3-nitro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzamide has a molecular weight of 292.30 g/mol, XLogP of 0.64, 5 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-2-yl)methylamino]benzamide is sourced from PubChem (CID 78962011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).