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

C13H14N4O3 — CID 102779515

IUPACN-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
SMILESCC1CCNC1C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-4-5-15-12(8)13(18)16-10-3-2-9(7-14)6-11(10)17(19)20/h2-3,6,8,12,15H,4-5H2,1H3,(H,16,18)
InChIKeyMUVPNLZOVYMZGN-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.40
Rot. Bonds3

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

N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide (PubChem CID 102779515) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
PubChem CID102779515
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
SMILESCC1CCNC1C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-4-5-15-12(8)13(18)16-10-3-2-9(7-14)6-11(10)17(19)20/h2-3,6,8,12,15H,4-5H2,1H3,(H,16,18)
InChIKeyMUVPNLZOVYMZGN-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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-(5-cyano-2-methylphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102779307
N-(4-cyano-2-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
CID 78965474
N-(2-bromo-4-methyl-5-nitrophenyl)-3-methylpyrrolidine-2-carboxamide
CID 102780033
3-methyl-N-(3-methyl-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 102779250
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2-amino-N-(4-cyano-2-nitrophenyl)-2-cyclopropylpropanamide
CID 78965442
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-2-carboxamide
CID 107068565
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide (CID 102779515) is N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide is CC1CCNC1C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
The InChIKey is MUVPNLZOVYMZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-4-5-15-12(8)13(18)16-10-3-2-9(7-14)6-11(10)17(19)20/h2-3,6,8,12,15H,4-5H2,1H3,(H,16,18).
What are the key properties of N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide?
N-(4-cyano-2-nitrophenyl)-3-methylpyrrolidine-2-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.40, 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)-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 102779515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).