2-methoxycyclohepta[b]pyrrol-1-ium-1-amine

C10H11N2O+ — CID 10499655

IUPAC2-methoxycyclohepta[b]pyrrol-1-ium-1-amine
SMILESCOc1cc2cccccc-2[n+]1N
InChIInChI=1S/C10H11N2O/c1-13-10-7-8-5-3-2-4-6-9(8)12(10)11/h2-7H,11H2,1H3/q+1
InChIKeyOBMGLBOFSVMYKX-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.80
Rot. Bonds1

About 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine

2-methoxycyclohepta[b]pyrrol-1-ium-1-amine (PubChem CID 10499655) has the molecular formula C10H11N2O+ and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine.

Molecular Properties

Compound Name2-methoxycyclohepta[b]pyrrol-1-ium-1-amine
PubChem CID10499655
Molecular FormulaC10H11N2O+
Molecular Weight175.21 g/mol
Exact Mass175.09
IUPAC Name2-methoxycyclohepta[b]pyrrol-1-ium-1-amine
SMILESCOc1cc2cccccc-2[n+]1N
InChIInChI=1S/C10H11N2O/c1-13-10-7-8-5-3-2-4-6-9(8)12(10)11/h2-7H,11H2,1H3/q+1
InChIKeyOBMGLBOFSVMYKX-UHFFFAOYSA-N
XLogP0.80
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
1,3-dimethoxy-5-phenylbenzene
CID 11469945
1,1'-biphenyl;methoxyphosphane
CID 69051753
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
4-(4-methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium
CID 2326756
1,2,4-trimethoxy-5-phenylbenzene
CID 18788699
2-(3,4-dimethoxy-5-phenyl-1H-pyrrol-2-yl)-3,4-dimethoxy-5-phenyl-1H-pyrrole
CID 100982702
1,4-bis(3,5-dimethoxyphenyl)-2,3,5,6-tetraphenylbenzene
CID 102293642
anisole;1,1'-biphenyl;naphthalene
CID 161250692
benzene;1,1'-biphenyl;ethane
CID 158550617
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
2-methoxy-1-phenylpyridin-1-ium
CID 22670943

Frequently Asked Questions

What is the IUPAC name of 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine?
The IUPAC name of 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine (CID 10499655) is 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine.
What is the SMILES notation for 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine?
The canonical SMILES for 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine is COc1cc2cccccc-2[n+]1N.
What is the InChIKey of 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine?
The InChIKey is OBMGLBOFSVMYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O/c1-13-10-7-8-5-3-2-4-6-9(8)12(10)11/h2-7H,11H2,1H3/q+1.
What are the key properties of 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine?
2-methoxycyclohepta[b]pyrrol-1-ium-1-amine has a molecular weight of 175.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclohepta[b]pyrrol-1-ium-1-amine is sourced from PubChem (CID 10499655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).