N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine

C9H10N2 — CID 156576912

IUPACN-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine
SMILESC=C/C=C\N=C1/NC=CC1=C
InChIInChI=1S/C9H10N2/c1-3-4-6-10-9-8(2)5-7-11-9/h3-7H,1-2H2,(H,10,11)/b6-4-
InChIKeyIYNZVBFCRFLKDW-XQRVVYSFSA-N
MW146.19 g/mol
LogP1.76
Rot. Bonds2

About N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine

N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine (PubChem CID 156576912) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine
PubChem CID156576912
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine
SMILESC=C/C=C\N=C1/NC=CC1=C
InChIInChI=1S/C9H10N2/c1-3-4-6-10-9-8(2)5-7-11-9/h3-7H,1-2H2,(H,10,11)/b6-4-
InChIKeyIYNZVBFCRFLKDW-XQRVVYSFSA-N
XLogP1.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine (CID 156576912) is N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine is C=C/C=C\N=C1/NC=CC1=C.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
The InChIKey is IYNZVBFCRFLKDW-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H10N2/c1-3-4-6-10-9-8(2)5-7-11-9/h3-7H,1-2H2,(H,10,11)/b6-4-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine has a molecular weight of 146.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine is sourced from PubChem (CID 156576912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).