3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide

C14H19N3O3 — CID 82177207

IUPAC3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
SMILESCC(C)N(C(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C14H19N3O3/c1-10(2)16(13-6-7-15-9-13)14(18)11-4-3-5-12(8-11)17(19)20/h3-5,8,10,13,15H,6-7,9H2,1-2H3
InChIKeyJIIIWDAOZXIBMS-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.81
Rot. Bonds4

About 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide

3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide (PubChem CID 82177207) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
PubChem CID82177207
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
SMILESCC(C)N(C(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1
InChIInChI=1S/C14H19N3O3/c1-10(2)16(13-6-7-15-9-13)14(18)11-4-3-5-12(8-11)17(19)20/h3-5,8,10,13,15H,6-7,9H2,1-2H3
InChIKeyJIIIWDAOZXIBMS-UHFFFAOYSA-N
XLogP1.81
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.81
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-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
3-(dimethylamino)-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177202
N-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
(E)-3-(4-nitrophenyl)-N-propan-2-yl-N-pyrrolidin-3-ylprop-2-enamide
CID 82177155
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 66545519
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
4-ethoxy-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide
CID 82177255
N-[2-oxo-2-[propan-2-yl(pyrrolidin-3-yl)amino]ethyl]benzamide
CID 82177176
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-nitrobenzamide
CID 61230667
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide (CID 82177207) is 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide is CC(C)N(C(=O)c1cccc([N+](=O)[O-])c1)C1CCNC1.
What is the InChIKey of 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is JIIIWDAOZXIBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(2)16(13-6-7-15-9-13)14(18)11-4-3-5-12(8-11)17(19)20/h3-5,8,10,13,15H,6-7,9H2,1-2H3.
What are the key properties of 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide?
3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 277.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propan-2-yl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 82177207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).