N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide

C12H14N4O — CID 167522304

IUPACN-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide
SMILESC/C=C\C(=C/C)n1cncc1C(C#N)NC=O
InChIInChI=1S/C12H14N4O/c1-3-5-10(4-2)16-8-14-7-12(16)11(6-13)15-9-17/h3-5,7-9,11H,1-2H3,(H,15,17)/b5-3-,10-4+
InChIKeyOKPMCBHFMCRGDK-FJQHFOHYSA-N
MW230.27 g/mol
LogP1.63
Rot. Bonds5

About N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide

N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide (PubChem CID 167522304) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide.

Molecular Properties

Compound NameN-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide
PubChem CID167522304
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide
SMILESC/C=C\C(=C/C)n1cncc1C(C#N)NC=O
InChIInChI=1S/C12H14N4O/c1-3-5-10(4-2)16-8-14-7-12(16)11(6-13)15-9-17/h3-5,7-9,11H,1-2H3,(H,15,17)/b5-3-,10-4+
InChIKeyOKPMCBHFMCRGDK-FJQHFOHYSA-N
XLogP1.63
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 66117530
2-(3-Propylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 66131816
2-(3-Ethylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 66134716
2-(3-Propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 66164209
2-cyano-N-[2-(3-methylimidazol-4-yl)ethyl]acetamide
CID 9920612
1-Methyl-3-[2-(1-prop-2-enylimidazol-4-yl)ethyl]urea
CID 57637110
N-[1-(1-methylimidazol-4-yl)ethyl]acetamide
CID 68345308
3-[2-(1-ethyl-1H-imidazol-4-yl)-ethyl]-urea
CID 86689238
1-(3-Methylimidazol-4-yl)ethylurea
CID 117782250
1-Tert-butyl-3-[1-(3-methylimidazol-4-yl)ethyl]urea
CID 117782254
N-[1-(3-methylimidazol-4-yl)ethyl]acetamide
CID 117782256
1-Ethyl-3-[1-(3-methylimidazol-4-yl)ethyl]urea
CID 117782257

Frequently Asked Questions

What is the IUPAC name of N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide?
The IUPAC name of N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide (CID 167522304) is N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide.
What is the SMILES notation for N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide?
The canonical SMILES for N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide is C/C=C\C(=C/C)n1cncc1C(C#N)NC=O.
What is the InChIKey of N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide?
The InChIKey is OKPMCBHFMCRGDK-FJQHFOHYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-3-5-10(4-2)16-8-14-7-12(16)11(6-13)15-9-17/h3-5,7-9,11H,1-2H3,(H,15,17)/b5-3-,10-4+.
What are the key properties of N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide?
N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide has a molecular weight of 230.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]imidazol-4-yl]methyl]formamide is sourced from PubChem (CID 167522304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).