(E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine

C7H9N2+ — CID 101138921

IUPAC(E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=C/C1=C[NH2+]C=C1
InChIInChI=1S/C7H8N2/c8-4-1-2-7-3-5-9-6-7/h1-6,8-9H/p+1/b2-1+,8-4+
InChIKeySXCUYRQZRVLZJF-AIWOWGKTSA-O
MW121.16 g/mol
LogP0.17
Rot. Bonds2

About (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine

(E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine (PubChem CID 101138921) has the molecular formula C7H9N2+ and a molecular weight of 121.16 g/mol. Its IUPAC name is (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine
PubChem CID101138921
Molecular FormulaC7H9N2+
Molecular Weight121.16 g/mol
Exact Mass121.08
IUPAC Name(E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=C/C1=C[NH2+]C=C1
InChIInChI=1S/C7H8N2/c8-4-1-2-7-3-5-9-6-7/h1-6,8-9H/p+1/b2-1+,8-4+
InChIKeySXCUYRQZRVLZJF-AIWOWGKTSA-O
XLogP0.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-methylidenecyclopropen-1-yl)prop-2-en-1-imine
CID 163834032
(Z)-3-(2-methylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
CID 144659223
(Z)-3-(1H-imidazol-5-yl)prop-2-en-1-imine
CID 139321163
3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine
CID 163955742
(Z)-3-(2,5-dimethyl-1,3,2-dioxaborol-4-yl)prop-2-en-1-imine
CID 163757508
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
2,5-dihydrofuran;(Z)-3-phenylprop-2-en-1-imine
CID 144754678
lithium 3-[(Z)-3-iminoprop-1-enyl]-2-methylphenolate
CID 172512168
3-pyrazolo[1,5-c]pyrimidin-2-ylprop-2-en-1-imine
CID 123265279
4-[(Z)-3-iminoprop-1-enyl]-5-methylthiophene-2-carboxylic acid
CID 145106601
hexa-2,4-dien-1-imine
CID 86115777
(Z)-3-(4,6-dimethylidenecyclohex-2-en-1-yl)prop-2-en-1-imine
CID 163851800

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine?
The IUPAC name of (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine (CID 101138921) is (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine.
What is the SMILES notation for (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine?
The canonical SMILES for (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine is [H]/N=C/C=C/C1=C[NH2+]C=C1.
What is the InChIKey of (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine?
The InChIKey is SXCUYRQZRVLZJF-AIWOWGKTSA-O. The full InChI is InChI=1S/C7H8N2/c8-4-1-2-7-3-5-9-6-7/h1-6,8-9H/p+1/b2-1+,8-4+.
What are the key properties of (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine?
(E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine has a molecular weight of 121.16 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-pyrrol-1-ium-3-yl)prop-2-en-1-imine is sourced from PubChem (CID 101138921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).