6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium

C16H13N2+ — CID 15513210

IUPAC6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium
SMILESC[n+]1cc2ccccc2c2c3[nH]ccc3ccc21
InChIInChI=1S/C16H12N2/c1-18-10-12-4-2-3-5-13(12)15-14(18)7-6-11-8-9-17-16(11)15/h2-10H,1H3/p+1
InChIKeyKHGIIEUPAJRKNF-UHFFFAOYSA-O
MW233.29 g/mol
LogP3.30
Rot. Bonds

About 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium

6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium (PubChem CID 15513210) has the molecular formula C16H13N2+ and a molecular weight of 233.29 g/mol. Its IUPAC name is 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium.

Molecular Properties

Compound Name6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium
PubChem CID15513210
Molecular FormulaC16H13N2+
Molecular Weight233.29 g/mol
Exact Mass233.11
IUPAC Name6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium
SMILESC[n+]1cc2ccccc2c2c3[nH]ccc3ccc21
InChIInChI=1S/C16H12N2/c1-18-10-12-4-2-3-5-13(12)15-14(18)7-6-11-8-9-17-16(11)15/h2-10H,1H3/p+1
InChIKeyKHGIIEUPAJRKNF-UHFFFAOYSA-O
XLogP3.30
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium?
The IUPAC name of 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium (CID 15513210) is 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium.
What is the SMILES notation for 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium?
The canonical SMILES for 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium is C[n+]1cc2ccccc2c2c3[nH]ccc3ccc21.
What is the InChIKey of 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium?
The InChIKey is KHGIIEUPAJRKNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N2/c1-18-10-12-4-2-3-5-13(12)15-14(18)7-6-11-8-9-17-16(11)15/h2-10H,1H3/p+1.
What are the key properties of 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium?
6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium has a molecular weight of 233.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1H-pyrrolo[2,3-a]phenanthridin-6-ium is sourced from PubChem (CID 15513210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).