2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide

C12H16N4O3 — CID 84599524

IUPAC2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide
SMILESCC1(C)CCCN1C(=O)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-12(2)5-3-7-15(12)11(17)14-9-4-6-13-8-10(9)16(18)19/h4,6,8H,3,5,7H2,1-2H3,(H,13,14,17)
InChIKeyVLRNCUYZRBTMFO-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.40
Rot. Bonds2

About 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide

2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide (PubChem CID 84599524) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide
PubChem CID84599524
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide
SMILESCC1(C)CCCN1C(=O)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-12(2)5-3-7-15(12)11(17)14-9-4-6-13-8-10(9)16(18)19/h4,6,8H,3,5,7H2,1-2H3,(H,13,14,17)
InChIKeyVLRNCUYZRBTMFO-UHFFFAOYSA-N
XLogP2.40
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.40
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-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 84599457
2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81160976
(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide
CID 99584076
4-(1-ethylpyrazol-4-yl)-N-(3-nitro-4-pyridinyl)piperidine-1-carboxamide
CID 84599768
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833695
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 124616828
1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484288
1-[3-methyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethenol
CID 89240878
3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridin-4-amine
CID 79363161

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide (CID 84599524) is 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide is CC1(C)CCCN1C(=O)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide?
The InChIKey is VLRNCUYZRBTMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2)5-3-7-15(12)11(17)14-9-4-6-13-8-10(9)16(18)19/h4,6,8H,3,5,7H2,1-2H3,(H,13,14,17).
What are the key properties of 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide?
2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-nitro-4-pyridinyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 84599524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).