2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile

C11H15ClN2 — CID 143338895

IUPAC2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile
SMILESC=C(Cl)/C=C(\C=C/C)CN(C)CC#N
InChIInChI=1S/C11H15ClN2/c1-4-5-11(8-10(2)12)9-14(3)7-6-13/h4-5,8H,2,7,9H2,1,3H3/b5-4-,11-8+
InChIKeyYUFXNHTYMCIDRT-LGXSBLIVSA-N
MW210.71 g/mol
LogP2.70
Rot. Bonds5

About 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile

2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile (PubChem CID 143338895) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile
PubChem CID143338895
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile
SMILESC=C(Cl)/C=C(\C=C/C)CN(C)CC#N
InChIInChI=1S/C11H15ClN2/c1-4-5-11(8-10(2)12)9-14(3)7-6-13/h4-5,8H,2,7,9H2,1,3H3/b5-4-,11-8+
InChIKeyYUFXNHTYMCIDRT-LGXSBLIVSA-N
XLogP2.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
CID 142107986
(Z,2E)-2-ethylidene-N,N-dimethylpent-3-en-1-amine
CID 156713234
(Z,2E)-2-ethylidene-N-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 145367899
[(2S)-1-chloro-3-cyanopropan-2-yl] N-[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]carbamate
CID 142907098
2-[cyanomethyl(methyl)amino]-N-propan-2-ylacetamide
CID 60677035
2-[cyanomethyl(methyl)amino]-N-cyclopropylacetamide
CID 60677002
methanamine;2-[methyl(propyl)amino]acetonitrile
CID 91183565
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile
CID 142482548
6-ethyl-2-methyl-4-methylidenenona-1,5,7-triene
CID 123708216
(2E,4E)-N,7-dimethyl-6-methylidene-N-propan-2-yl-2-[(Z)-prop-1-enyl]octa-2,4-dien-1-amine
CID 139307934

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile (CID 143338895) is 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile is C=C(Cl)/C=C(\C=C/C)CN(C)CC#N.
What is the InChIKey of 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile?
The InChIKey is YUFXNHTYMCIDRT-LGXSBLIVSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-4-5-11(8-10(2)12)9-14(3)7-6-13/h4-5,8H,2,7,9H2,1,3H3/b5-4-,11-8+.
What are the key properties of 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile?
2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile has a molecular weight of 210.71 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-4-chloro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-methylamino]acetonitrile is sourced from PubChem (CID 143338895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).