5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde

C19H21NO — CID 174677828

IUPAC5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde
SMILESCCCCN1c2ccc(C)cc2-c2ccccc2C1C=O
InChIInChI=1S/C19H21NO/c1-3-4-11-20-18-10-9-14(2)12-17(18)15-7-5-6-8-16(15)19(20)13-21/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyROAKQQMWALMZIU-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.52
Rot. Bonds4

About 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde

5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde (PubChem CID 174677828) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde.

Molecular Properties

Compound Name5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde
PubChem CID174677828
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde
SMILESCCCCN1c2ccc(C)cc2-c2ccccc2C1C=O
InChIInChI=1S/C19H21NO/c1-3-4-11-20-18-10-9-14(2)12-17(18)15-7-5-6-8-16(15)19(20)13-21/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyROAKQQMWALMZIU-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde?
The IUPAC name of 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde (CID 174677828) is 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde.
What is the SMILES notation for 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde?
The canonical SMILES for 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde is CCCCN1c2ccc(C)cc2-c2ccccc2C1C=O.
What is the InChIKey of 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde?
The InChIKey is ROAKQQMWALMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-3-4-11-20-18-10-9-14(2)12-17(18)15-7-5-6-8-16(15)19(20)13-21/h5-10,12-13,19H,3-4,11H2,1-2H3.
What are the key properties of 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde?
5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde has a molecular weight of 279.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-6H-phenanthridine-6-carbaldehyde is sourced from PubChem (CID 174677828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).