1-(4-nitroanilino)pyrrolidine-2-carbonitrile

C11H12N4O2 — CID 5323769

IUPAC1-(4-nitroanilino)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O2/c12-8-11-2-1-7-14(11)13-9-3-5-10(6-4-9)15(16)17/h3-6,11,13H,1-2,7H2
InChIKeyPFDNFMSCSWFMNM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.91
Rot. Bonds3

About 1-(4-nitroanilino)pyrrolidine-2-carbonitrile

1-(4-nitroanilino)pyrrolidine-2-carbonitrile (PubChem CID 5323769) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(4-nitroanilino)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-nitroanilino)pyrrolidine-2-carbonitrile
PubChem CID5323769
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1-(4-nitroanilino)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O2/c12-8-11-2-1-7-14(11)13-9-3-5-10(6-4-9)15(16)17/h3-6,11,13H,1-2,7H2
InChIKeyPFDNFMSCSWFMNM-UHFFFAOYSA-N
XLogP1.91
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-nitroanilino)pyrrolidine-2-carbonitrile (CID 5323769) is 1-(4-nitroanilino)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-nitroanilino)pyrrolidine-2-carbonitrile is N#CC1CCCN1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
The InChIKey is PFDNFMSCSWFMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-8-11-2-1-7-14(11)13-9-3-5-10(6-4-9)15(16)17/h3-6,11,13H,1-2,7H2.
What are the key properties of 1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
1-(4-nitroanilino)pyrrolidine-2-carbonitrile has a molecular weight of 232.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 5323769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).