1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium

C9H11N2+ — CID 123335311

IUPAC1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium
SMILESC=[N+]1C=CC2=C1C=CCCN2
InChIInChI=1S/C9H11N2/c1-11-7-5-8-9(11)4-2-3-6-10-8/h2,4-5,7,10H,1,3,6H2/q+1
InChIKeyZMOMEUVDGIEUHN-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.99
Rot. Bonds

About 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium

1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium (PubChem CID 123335311) has the molecular formula C9H11N2+ and a molecular weight of 147.20 g/mol. Its IUPAC name is 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium.

Molecular Properties

Compound Name1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium
PubChem CID123335311
Molecular FormulaC9H11N2+
Molecular Weight147.20 g/mol
Exact Mass147.09
IUPAC Name1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium
SMILESC=[N+]1C=CC2=C1C=CCCN2
InChIInChI=1S/C9H11N2/c1-11-7-5-8-9(11)4-2-3-6-10-8/h2,4-5,7,10H,1,3,6H2/q+1
InChIKeyZMOMEUVDGIEUHN-UHFFFAOYSA-N
XLogP0.99
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dihydropyrrolo[3,2-c]azepine
CID 129861020
1H-cyclohepta[b]pyrrol-6-amine
CID 118358415
N-propyl-3H-azepin-5-amine
CID 129019211
(1E,3E,5Z)-4-ethenyl-N-methyl-5-(methylideneamino)-N'-propylhepta-1,3,5-triene-1,7-diamine
CID 132038843
1,5-Dihydropyrrolo[3,2-b]azepine
CID 142049595
N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine
CID 142928492
1-(1,2-Dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine
CID 143122841
[(Z,3E)-3-(1,3-dihydropyrrol-2-ylidene)prop-1-enyl]-methyl-methylideneazanium
CID 143301220
1,2,3,6-Tetrahydropyrrolo[3,2-b]azepine
CID 142623937

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium?
The IUPAC name of 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium (CID 123335311) is 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium.
What is the SMILES notation for 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium?
The canonical SMILES for 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium is C=[N+]1C=CC2=C1C=CCCN2.
What is the InChIKey of 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium?
The InChIKey is ZMOMEUVDGIEUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N2/c1-11-7-5-8-9(11)4-2-3-6-10-8/h2,4-5,7,10H,1,3,6H2/q+1.
What are the key properties of 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium?
1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium has a molecular weight of 147.20 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-5,6-dihydro-4H-pyrrolo[3,2-b]azepin-1-ium is sourced from PubChem (CID 123335311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).