4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile

C13H12N4O2 — CID 2969792

IUPAC4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NC2CCCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H12N4O2/c14-7-9-5-12(16-11-3-1-2-4-11)13(17(18)19)6-10(9)8-15/h5-6,11,16H,1-4H2
InChIKeyBLCUERMHLJJTLN-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.69
Rot. Bonds3

About 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile

4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 2969792) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID2969792
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NC2CCCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H12N4O2/c14-7-9-5-12(16-11-3-1-2-4-11)13(17(18)19)6-10(9)8-15/h5-6,11,16H,1-4H2
InChIKeyBLCUERMHLJJTLN-UHFFFAOYSA-N
XLogP2.69
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.69
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 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile (CID 2969792) is 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(NC2CCCC2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is BLCUERMHLJJTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-7-9-5-12(16-11-3-1-2-4-11)13(17(18)19)6-10(9)8-15/h5-6,11,16H,1-4H2.
What are the key properties of 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile?
4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 2969792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).