(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile

C10H6ClN3 — CID 100941001

IUPAC(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile
SMILESN#C/C(=C/C=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClN3/c11-10-3-1-8(2-4-10)9(7-12)5-6-14-13/h1-6H/b9-5-
InChIKeyIWIFFGCCNWIJJA-UITAMQMPSA-N
MW203.63 g/mol
LogP2.55
Rot. Bonds2

About (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile

(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile (PubChem CID 100941001) has the molecular formula C10H6ClN3 and a molecular weight of 203.63 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile
PubChem CID100941001
Molecular FormulaC10H6ClN3
Molecular Weight203.63 g/mol
Exact Mass203.03
IUPAC Name(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile
SMILESN#C/C(=C/C=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClN3/c11-10-3-1-8(2-4-10)9(7-12)5-6-14-13/h1-6H/b9-5-
InChIKeyIWIFFGCCNWIJJA-UITAMQMPSA-N
XLogP2.55
TPSA60.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-oxobut-2-enenitrile
CID 173446875
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
3-anilino-2-(4-chlorophenyl)prop-2-enenitrile
CID 3263591
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 912015
2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
CID 5473313
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
(Z)-3-(3-chloroanilino)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1473185
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile (CID 100941001) is (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile is N#C/C(=C/C=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile?
The InChIKey is IWIFFGCCNWIJJA-UITAMQMPSA-N. The full InChI is InChI=1S/C10H6ClN3/c11-10-3-1-8(2-4-10)9(7-12)5-6-14-13/h1-6H/b9-5-.
What are the key properties of (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile?
(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile has a molecular weight of 203.63 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile is sourced from PubChem (CID 100941001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).