N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine

C11H14N2 — CID 143712881

IUPACN-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine
SMILESC=C1C=CN/C1=N\C=C(/C)C(=C)C
InChIInChI=1S/C11H14N2/c1-8(2)10(4)7-13-11-9(3)5-6-12-11/h5-7H,1,3H2,2,4H3,(H,12,13)/b10-7+
InChIKeyIGKQMUFUPUCWKZ-JXMROGBWSA-N
MW174.25 g/mol
LogP2.54
Rot. Bonds2

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

N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine (PubChem CID 143712881) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine.

Molecular Properties

Compound NameN-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine
PubChem CID143712881
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC NameN-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine
SMILESC=C1C=CN/C1=N\C=C(/C)C(=C)C
InChIInChI=1S/C11H14N2/c1-8(2)10(4)7-13-11-9(3)5-6-12-11/h5-7H,1,3H2,2,4H3,(H,12,13)/b10-7+
InChIKeyIGKQMUFUPUCWKZ-JXMROGBWSA-N
XLogP2.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.54
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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Related Compounds

5,6-Dihydro-7-azaindole
CID 70639991
(3Z)-3-ethylidene-N-(1-fluoroethyl)-1H-pyrrol-2-imine
CID 173810774
(3Z)-3-ethylidene-N-(fluoromethyl)-1H-pyrrol-2-imine
CID 173891209
N-[(E)-2-fluoroprop-1-enyl]-3-methylidene-1H-pyrrol-2-imine
CID 145149501
(3Z)-4-(aminomethyl)-N-ethenyl-3-ethylidenepyrrol-2-amine
CID 89289290
2-methylidene-N-prop-1-enyl-N'-propylbutanimidamide
CID 90783163
4-Ethyl-2-prop-1-en-2-yl-1,4-dihydropyrimidine
CID 123143968
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazacyclohepta-2,5,6-triene
CID 123196788
N-ethenyl-1-methyl-3-methylidenepyrrol-2-imine
CID 123484804
(4Z)-N-ethenyl-4-ethylidene-2,3-dihydropyrrol-5-amine
CID 123900638
N-ethenyl-5-ethyl-2,3-dihydropyridin-6-amine
CID 123914489
4-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 124190153

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
The IUPAC name of N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine (CID 143712881) is N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine.
What is the SMILES notation for N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
The canonical SMILES for N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine is C=C1C=CN/C1=N\C=C(/C)C(=C)C.
What is the InChIKey of N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
The InChIKey is IGKQMUFUPUCWKZ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H14N2/c1-8(2)10(4)7-13-11-9(3)5-6-12-11/h5-7H,1,3H2,2,4H3,(H,12,13)/b10-7+.
What are the key properties of N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine?
N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine has a molecular weight of 174.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methylidene-1H-pyrrol-2-imine is sourced from PubChem (CID 143712881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).