4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide

C12H18N4O3 — CID 62378968

IUPAC4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1CCNC1
InChIInChI=1S/C12H18N4O3/c1-8(2)15-7-10(16(18)19)5-11(15)12(17)14-9-3-4-13-6-9/h5,7-9,13H,3-4,6H2,1-2H3,(H,14,17)
InChIKeyXHPGROYXWJODSB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.07
Rot. Bonds4

About 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide

4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide (PubChem CID 62378968) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
PubChem CID62378968
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1CCNC1
InChIInChI=1S/C12H18N4O3/c1-8(2)15-7-10(16(18)19)5-11(15)12(17)14-9-3-4-13-6-9/h5,7-9,13H,3-4,6H2,1-2H3,(H,14,17)
InChIKeyXHPGROYXWJODSB-UHFFFAOYSA-N
XLogP1.07
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
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-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107172299
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107422852
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
N-(azetidin-3-yl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 66188396
4-nitro-N-[(3R)-pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 79689166
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
2-methyl-5-nitro-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427651
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide?
The IUPAC name of 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide (CID 62378968) is 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1CCNC1.
What is the InChIKey of 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide?
The InChIKey is XHPGROYXWJODSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(2)15-7-10(16(18)19)5-11(15)12(17)14-9-3-4-13-6-9/h5,7-9,13H,3-4,6H2,1-2H3,(H,14,17).
What are the key properties of 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide?
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide is sourced from PubChem (CID 62378968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).