N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine

C11H12N2 — CID 123838860

IUPACN-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine
SMILESC=CC=C(/N=C/C)C1=CC(=C)C=N1
InChIInChI=1S/C11H12N2/c1-4-6-10(12-5-2)11-7-9(3)8-13-11/h4-8H,1,3H2,2H3/b10-6?,12-5+
InChIKeyZGTDNQPPQPEOLQ-TYSCPZDHSA-N
MW172.23 g/mol
LogP2.67
Rot. Bonds3

About N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine

N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine (PubChem CID 123838860) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine
PubChem CID123838860
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC NameN-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine
SMILESC=CC=C(/N=C/C)C1=CC(=C)C=N1
InChIInChI=1S/C11H12N2/c1-4-6-10(12-5-2)11-7-9(3)8-13-11/h4-8H,1,3H2,2H3/b10-6?,12-5+
InChIKeyZGTDNQPPQPEOLQ-TYSCPZDHSA-N
XLogP2.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-2-ethylidene-3-(1-fluoropropylidene)pyridine
CID 90447928
3-(1-Fluoroethylidene)-2-propylidenepyridine
CID 123855748
N-[(4Z)-6-fluoro-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylprop-2-en-1-imine
CID 145540462
N-[(3E,5Z)-3-fluoro-7-methylidenenona-1,3,5,8-tetraen-2-yl]ethanimine
CID 169960632
6-Cyclopenta-1,3-dien-1-yl-3,4-dihydropyridine
CID 91482385
2-(4,5-Dimethylpyrrol-3-ylidene)indole
CID 123661071
Indoloazonine
CID 129877832
Azonino[5,6-b]indole
CID 129879581
Benzopyrrolo-1,4-diazonine
CID 129879988
2-(6H-indol-3-yl)ethanimine
CID 11840987
6H-indole
CID 17945706
6-Methylcyclopenta[b]pyrrole
CID 21095215

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine?
The IUPAC name of N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine (CID 123838860) is N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine is C=CC=C(/N=C/C)C1=CC(=C)C=N1.
What is the InChIKey of N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine?
The InChIKey is ZGTDNQPPQPEOLQ-TYSCPZDHSA-N. The full InChI is InChI=1S/C11H12N2/c1-4-6-10(12-5-2)11-7-9(3)8-13-11/h4-8H,1,3H2,2H3/b10-6?,12-5+.
What are the key properties of N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine?
N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine has a molecular weight of 172.23 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylidenepyrrol-2-yl)buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 123838860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).