(4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine

C11H14N2 — CID 126592324

IUPAC(4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine
SMILES[H]/N=C(C=C)/C(CC)=C1/C=CC(C)=N1
InChIInChI=1S/C11H14N2/c1-4-9(10(12)5-2)11-7-6-8(3)13-11/h5-7,12H,2,4H2,1,3H3/b11-9-,12-10+
InChIKeyBBHWWCUTENFZNW-DSOJMZEYSA-N
MW174.25 g/mol
LogP2.89
Rot. Bonds3

About (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine

(4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine (PubChem CID 126592324) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine.

Molecular Properties

Compound Name(4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine
PubChem CID126592324
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name(4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine
SMILES[H]/N=C(C=C)/C(CC)=C1/C=CC(C)=N1
InChIInChI=1S/C11H14N2/c1-4-9(10(12)5-2)11-7-6-8(3)13-11/h5-7,12H,2,4H2,1,3H3/b11-9-,12-10+
InChIKeyBBHWWCUTENFZNW-DSOJMZEYSA-N
XLogP2.89
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine?
The IUPAC name of (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine (CID 126592324) is (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine.
What is the SMILES notation for (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine?
The canonical SMILES for (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine is [H]/N=C(C=C)/C(CC)=C1/C=CC(C)=N1.
What is the InChIKey of (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine?
The InChIKey is BBHWWCUTENFZNW-DSOJMZEYSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-9(10(12)5-2)11-7-6-8(3)13-11/h5-7,12H,2,4H2,1,3H3/b11-9-,12-10+.
What are the key properties of (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine?
(4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine has a molecular weight of 174.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(5-methylpyrrol-2-ylidene)hex-1-en-3-imine is sourced from PubChem (CID 126592324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).