2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium

C12H10N2O — CID 20707726

IUPAC2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium
SMILESCC1=Nc2c[n+]([O-])c3ccccc3c2C1
InChIInChI=1S/C12H10N2O/c1-8-6-10-9-4-2-3-5-12(9)14(15)7-11(10)13-8/h2-5,7H,6H2,1H3
InChIKeyHAJAAULOONTAFL-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.12
Rot. Bonds

About 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium

2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium (PubChem CID 20707726) has the molecular formula C12H10N2O and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium.

Molecular Properties

Compound Name2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium
PubChem CID20707726
Molecular FormulaC12H10N2O
Molecular Weight198.23 g/mol
Exact Mass198.08
IUPAC Name2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium
SMILESCC1=Nc2c[n+]([O-])c3ccccc3c2C1
InChIInChI=1S/C12H10N2O/c1-8-6-10-9-4-2-3-5-12(9)14(15)7-11(10)13-8/h2-5,7H,6H2,1H3
InChIKeyHAJAAULOONTAFL-UHFFFAOYSA-N
XLogP2.12
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium?
The IUPAC name of 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium (CID 20707726) is 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium.
What is the SMILES notation for 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium?
The canonical SMILES for 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium is CC1=Nc2c[n+]([O-])c3ccccc3c2C1.
What is the InChIKey of 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium?
The InChIKey is HAJAAULOONTAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-8-6-10-9-4-2-3-5-12(9)14(15)7-11(10)13-8/h2-5,7H,6H2,1H3.
What are the key properties of 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium?
2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium has a molecular weight of 198.23 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxido-1H-pyrrolo[2,3-c]quinolin-5-ium is sourced from PubChem (CID 20707726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).