(Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride

C14H17ClN2 — CID 123295745

IUPAC(Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride
SMILESC=C(/N=C(Cl)/C(C#N)=C\C)/C(C=CC)=C/CC
InChIInChI=1S/C14H17ClN2/c1-5-8-13(9-6-2)11(4)17-14(15)12(7-3)10-16/h5,7-9H,4,6H2,1-3H3/b8-5?,12-7-,13-9+,17-14-
InChIKeyYQAHLRYRLWQUPJ-XOMCRFKHSA-N
MW248.76 g/mol
LogP4.52
Rot. Bonds5

About (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride

(Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride (PubChem CID 123295745) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride
PubChem CID123295745
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name(Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride
SMILESC=C(/N=C(Cl)/C(C#N)=C\C)/C(C=CC)=C/CC
InChIInChI=1S/C14H17ClN2/c1-5-8-13(9-6-2)11(4)17-14(15)12(7-3)10-16/h5,7-9H,4,6H2,1-3H3/b8-5?,12-7-,13-9+,17-14-
InChIKeyYQAHLRYRLWQUPJ-XOMCRFKHSA-N
XLogP4.52
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
ethyl (E)-2-[(E)-prop-1-enyl]pent-2-enoate
CID 46873133
ethane;N-[(2Z,4E)-4-[(Z)-prop-1-enyl]hepta-2,4-dien-3-yl]propan-2-imine
CID 144997637
2-cyanopent-2-enoic acid
CID 53421663
(Z,2E)-2-(ethoxymethylidene)-3-ethyliminohex-4-enenitrile
CID 164585301
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
6-but-3-en-2-ylidene-7-prop-1-enyldeca-2,4,7-triene
CID 151199646
(Z)-2-[[(Z)-but-2-enylidene]amino]pent-2-enenitrile
CID 168934144
4-ethylidene-5-methylocta-2,5-diene
CID 123325862
methylamino (E)-2-[(Z)-prop-1-enyl]pent-2-enoate
CID 163442754
5-(3-fluoroprop-1-enyl)-4-methylideneocta-2,5-diene
CID 123446720
(3Z,5Z,6Z)-4-[(Z)-prop-1-enyl]-5-propylidenenona-1,3,6-triene
CID 142312550

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride?
The IUPAC name of (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride (CID 123295745) is (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride.
What is the SMILES notation for (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride?
The canonical SMILES for (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride is C=C(/N=C(Cl)/C(C#N)=C\C)/C(C=CC)=C/CC.
What is the InChIKey of (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride?
The InChIKey is YQAHLRYRLWQUPJ-XOMCRFKHSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-5-8-13(9-6-2)11(4)17-14(15)12(7-3)10-16/h5,7-9H,4,6H2,1-3H3/b8-5?,12-7-,13-9+,17-14-.
What are the key properties of (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride?
(Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride has a molecular weight of 248.76 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(3E)-3-prop-1-enylhexa-1,3-dien-2-yl]but-2-enimidoyl chloride is sourced from PubChem (CID 123295745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).