4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide

C12H15N3O3 — CID 55068272

IUPAC4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCc1ccc(C(=O)NC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-8-2-3-9(6-11(8)15(17)18)12(16)14-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,16)
InChIKeyJKDCILBYBPCAHV-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.99
Rot. Bonds3

About 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide

4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide (PubChem CID 55068272) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
PubChem CID55068272
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCc1ccc(C(=O)NC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c1-8-2-3-9(6-11(8)15(17)18)12(16)14-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,16)
InChIKeyJKDCILBYBPCAHV-UHFFFAOYSA-N
XLogP0.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
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

4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
5-methyl-4-nitro-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119452265
3-methyl-N-(2-methylpiperidin-4-yl)-4-nitrobenzamide;hydrochloride
CID 120601410

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide (CID 55068272) is 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide is Cc1ccc(C(=O)NC2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is JKDCILBYBPCAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-2-3-9(6-11(8)15(17)18)12(16)14-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 249.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 55068272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).