(3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine

C12H14N2 — CID 155188665

IUPAC(3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine
SMILESC/N=C1\CC2=C/C=C\C=C/C=C\2N1C
InChIInChI=1S/C12H14N2/c1-13-12-9-10-7-5-3-4-6-8-11(10)14(12)2/h3-8H,9H2,1-2H3/b4-3-,5-3-,6-4-,7-5-,8-6-,10-7-,11-8+,13-12+
InChIKeyWSKXKWQOHAGPJK-LYLIHKBISA-N
MW186.26 g/mol
LogP2.29
Rot. Bonds

About (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine

(3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine (PubChem CID 155188665) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine.

Molecular Properties

Compound Name(3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine
PubChem CID155188665
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine
SMILESC/N=C1\CC2=C/C=C\C=C/C=C\2N1C
InChIInChI=1S/C12H14N2/c1-13-12-9-10-7-5-3-4-6-8-11(10)14(12)2/h3-8H,9H2,1-2H3/b4-3-,5-3-,6-4-,7-5-,8-6-,10-7-,11-8+,13-12+
InChIKeyWSKXKWQOHAGPJK-LYLIHKBISA-N
XLogP2.29
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethane;N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
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(3Z)-1-tert-butyl-N-ethenyl-3-prop-2-enylidenepyrrolidin-2-imine
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(5Z,7Z)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine
CID 173890823
(5Z,7Z)-N-methyl-1-propan-2-yl-3H-cycloocta[b]pyrrol-2-imine
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N,N,1-trimethylcyclopenta[c]pyrrol-3-amine
CID 85542614
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CID 142229405
N-[(4Z,6E)-6-(3-methyl-2-propyl-4H-imidazol-5-ylidene)hepta-1,4-dien-4-yl]methanimine
CID 143720645
3-methylidene-N-[(Z)-prop-1-enyl]-1,5-dipropylpyrrol-2-imine
CID 144801077
N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
CID 145212764

Frequently Asked Questions

What is the IUPAC name of (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine?
The IUPAC name of (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine (CID 155188665) is (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine.
What is the SMILES notation for (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine?
The canonical SMILES for (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine is C/N=C1\CC2=C/C=C\C=C/C=C\2N1C.
What is the InChIKey of (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine?
The InChIKey is WSKXKWQOHAGPJK-LYLIHKBISA-N. The full InChI is InChI=1S/C12H14N2/c1-13-12-9-10-7-5-3-4-6-8-11(10)14(12)2/h3-8H,9H2,1-2H3/b4-3-,5-3-,6-4-,7-5-,8-6-,10-7-,11-8+,13-12+.
What are the key properties of (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine?
(3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine has a molecular weight of 186.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aZ,5Z,7Z,9E)-N,1-dimethyl-3H-cycloocta[b]pyrrol-2-imine is sourced from PubChem (CID 155188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).