2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile

C12H13N3O2 — CID 113459934

IUPAC2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
SMILESC/C=C/CCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-2-3-4-7-14-11-5-6-12(15(16)17)10(8-11)9-13/h2-3,5-6,8,14H,4,7H2,1H3/b3-2+
InChIKeyDEDJWMVUYKZWEO-NSCUHMNNSA-N
MW231.25 g/mol
LogP2.84
Rot. Bonds5

About 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile

2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile (PubChem CID 113459934) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile.

Molecular Properties

Compound Name2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
PubChem CID113459934
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
SMILESC/C=C/CCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-2-3-4-7-14-11-5-6-12(15(16)17)10(8-11)9-13/h2-3,5-6,8,14H,4,7H2,1H3/b3-2+
InChIKeyDEDJWMVUYKZWEO-NSCUHMNNSA-N
XLogP2.84
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
CID 106337964
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile
CID 75523715
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile?
The IUPAC name of 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile (CID 113459934) is 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile.
What is the SMILES notation for 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile?
The canonical SMILES for 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile is C/C=C/CCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile?
The InChIKey is DEDJWMVUYKZWEO-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-3-4-7-14-11-5-6-12(15(16)17)10(8-11)9-13/h2-3,5-6,8,14H,4,7H2,1H3/b3-2+.
What are the key properties of 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile?
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile has a molecular weight of 231.25 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile is sourced from PubChem (CID 113459934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).