methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate

C13H13N3O4 — CID 62006998

IUPACmethyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-20-13(17)11-3-2-6-15(11)10-5-4-9(8-14)7-12(10)16(18)19/h4-5,7,11H,2-3,6H2,1H3
InChIKeyIIQFISDHTMRIGS-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.61
Rot. Bonds3

About methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate

methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 62006998) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID62006998
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-20-13(17)11-3-2-6-15(11)10-5-4-9(8-14)7-12(10)16(18)19/h4-5,7,11H,2-3,6H2,1H3
InChIKeyIIQFISDHTMRIGS-UHFFFAOYSA-N
XLogP1.61
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
methyl 1-[4-[(naphthalen-2-ylamino)methyl]-2-nitrophenyl]pyrrolidine-2-carboxylate
CID 121388355
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate (CID 62006998) is methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is IIQFISDHTMRIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-13(17)11-3-2-6-15(11)10-5-4-9(8-14)7-12(10)16(18)19/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate?
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 62006998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).