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

C11H12N4O2 — CID 104713993

IUPAC3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC/C=C/CN)c1
InChIInChI=1S/C11H12N4O2/c12-5-1-2-6-14-10-7-9(8-13)3-4-11(10)15(16)17/h1-4,7,14H,5-6,12H2/b2-1+
InChIKeyMABJTYANQCPBCP-OWOJBTEDSA-N
MW232.24 g/mol
LogP1.39
Rot. Bonds5

About 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile

3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile (PubChem CID 104713993) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
PubChem CID104713993
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC/C=C/CN)c1
InChIInChI=1S/C11H12N4O2/c12-5-1-2-6-14-10-7-9(8-13)3-4-11(10)15(16)17/h1-4,7,14H,5-6,12H2/b2-1+
InChIKeyMABJTYANQCPBCP-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

5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
CID 113414919
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
CID 133478977
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile (CID 104713993) is 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NC/C=C/CN)c1.
What is the InChIKey of 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile?
The InChIKey is MABJTYANQCPBCP-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-5-1-2-6-14-10-7-9(8-13)3-4-11(10)15(16)17/h1-4,7,14H,5-6,12H2/b2-1+.
What are the key properties of 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile?
3-[[(E)-4-aminobut-2-enyl]amino]-4-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 3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).