5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile

C11H12N4O2 — CID 113414915

IUPAC5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC/C=C/CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c12-5-1-2-6-14-10-3-4-11(15(16)17)9(7-10)8-13/h1-4,7,14H,5-6,12H2/b2-1+
InChIKeyDIPXMBIRBDBARU-OWOJBTEDSA-N
MW232.24 g/mol
LogP1.39
Rot. Bonds5

About 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile

5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile (PubChem CID 113414915) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
PubChem CID113414915
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NC/C=C/CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c12-5-1-2-6-14-10-3-4-11(15(16)17)9(7-10)8-13/h1-4,7,14H,5-6,12H2/b2-1+
InChIKeyDIPXMBIRBDBARU-OWOJBTEDSA-N
XLogP1.39
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
CID 104713993
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile (CID 113414915) is 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile is N#Cc1cc(NC/C=C/CN)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile?
The InChIKey is DIPXMBIRBDBARU-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-5-1-2-6-14-10-3-4-11(15(16)17)9(7-10)8-13/h1-4,7,14H,5-6,12H2/b2-1+.
What are the key properties of 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile?
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile has a molecular weight of 232.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 113414915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).