2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile

C12H13ClN2 — CID 115628484

IUPAC2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
SMILESC/C=C/CCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h2-3,5-6,8,15H,4,7H2,1H3/b3-2+
InChIKeyZFQOONHUTUSOIX-NSCUHMNNSA-N
MW220.70 g/mol
LogP3.59
Rot. Bonds4

About 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile

2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile (PubChem CID 115628484) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
PubChem CID115628484
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
SMILESC/C=C/CCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h2-3,5-6,8,15H,4,7H2,1H3/b3-2+
InChIKeyZFQOONHUTUSOIX-NSCUHMNNSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
CID 107898756
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile (CID 115628484) is 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile is C/C=C/CCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile?
The InChIKey is ZFQOONHUTUSOIX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h2-3,5-6,8,15H,4,7H2,1H3/b3-2+.
What are the key properties of 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile?
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile has a molecular weight of 220.70 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile is sourced from PubChem (CID 115628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).