N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide

C13H14N4O3 — CID 78965474

IUPACN-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-6-15-7-10(8)13(18)16-11-3-2-9(5-14)4-12(11)17(19)20/h2-4,8,10,15H,6-7H2,1H3,(H,16,18)
InChIKeyXJDDOWQOIIVJPX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.26
Rot. Bonds3

About N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide

N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 78965474) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID78965474
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-6-15-7-10(8)13(18)16-11-3-2-9(5-14)4-12(11)17(19)20/h2-4,8,10,15H,6-7H2,1H3,(H,16,18)
InChIKeyXJDDOWQOIIVJPX-UHFFFAOYSA-N
XLogP1.26
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.26
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-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102779515
N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714092
N-[(4-cyanophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63715120
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
CID 78965169
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
2-amino-N-(4-cyano-2-nitrophenyl)-2-cyclopropylpropanamide
CID 78965442
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide (CID 78965474) is N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide is CC1CNCC1C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is XJDDOWQOIIVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-6-15-7-10(8)13(18)16-11-3-2-9(5-14)4-12(11)17(19)20/h2-4,8,10,15H,6-7H2,1H3,(H,16,18).
What are the key properties of N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide?
N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 78965474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).