3-iodo-4-(prop-2-enylamino)benzonitrile

C10H9IN2 — CID 102368028

IUPAC3-iodo-4-(prop-2-enylamino)benzonitrile
SMILESC=CCNc1ccc(C#N)cc1I
InChIInChI=1S/C10H9IN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6,13H,1,5H2
InChIKeyCVJRYVLBASQYSZ-UHFFFAOYSA-N
MW284.10 g/mol
LogP2.76
Rot. Bonds3

About 3-iodo-4-(prop-2-enylamino)benzonitrile

3-iodo-4-(prop-2-enylamino)benzonitrile (PubChem CID 102368028) has the molecular formula C10H9IN2 and a molecular weight of 284.10 g/mol. Its IUPAC name is 3-iodo-4-(prop-2-enylamino)benzonitrile.

Molecular Properties

Compound Name3-iodo-4-(prop-2-enylamino)benzonitrile
PubChem CID102368028
Molecular FormulaC10H9IN2
Molecular Weight284.10 g/mol
Exact Mass283.98
IUPAC Name3-iodo-4-(prop-2-enylamino)benzonitrile
SMILESC=CCNc1ccc(C#N)cc1I
InChIInChI=1S/C10H9IN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6,13H,1,5H2
InChIKeyCVJRYVLBASQYSZ-UHFFFAOYSA-N
XLogP2.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-N-prop-2-enylbenzene-1,4-diamine
CID 66094796
3-diazenyl-4-(prop-2-enylamino)benzonitrile
CID 146594068
2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
CID 168541258
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile
CID 103820111
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
3-iodo-4-sulfanylbenzonitrile
CID 91874029
4-chloro-3-iodobenzonitrile
CID 16659396
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-tert-butyl-3-iodobenzonitrile
CID 58989887
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
CID 106399082

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(prop-2-enylamino)benzonitrile?
The IUPAC name of 3-iodo-4-(prop-2-enylamino)benzonitrile (CID 102368028) is 3-iodo-4-(prop-2-enylamino)benzonitrile.
What is the SMILES notation for 3-iodo-4-(prop-2-enylamino)benzonitrile?
The canonical SMILES for 3-iodo-4-(prop-2-enylamino)benzonitrile is C=CCNc1ccc(C#N)cc1I.
What is the InChIKey of 3-iodo-4-(prop-2-enylamino)benzonitrile?
The InChIKey is CVJRYVLBASQYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6,13H,1,5H2.
What are the key properties of 3-iodo-4-(prop-2-enylamino)benzonitrile?
3-iodo-4-(prop-2-enylamino)benzonitrile has a molecular weight of 284.10 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(prop-2-enylamino)benzonitrile is sourced from PubChem (CID 102368028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).