1-methylphenanthrene-3-carbaldehyde

C16H12O — CID 100959540

IUPAC1-methylphenanthrene-3-carbaldehyde
SMILESCc1cc(C=O)cc2c1ccc1ccccc12
InChIInChI=1S/C16H12O/c1-11-8-12(10-17)9-16-14(11)7-6-13-4-2-3-5-15(13)16/h2-10H,1H3
InChIKeyDSDDCPIUZLKOFX-UHFFFAOYSA-N
MW220.27 g/mol
LogP4.11
Rot. Bonds1

About 1-methylphenanthrene-3-carbaldehyde

1-methylphenanthrene-3-carbaldehyde (PubChem CID 100959540) has the molecular formula C16H12O and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-methylphenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name1-methylphenanthrene-3-carbaldehyde
PubChem CID100959540
Molecular FormulaC16H12O
Molecular Weight220.27 g/mol
Exact Mass220.09
IUPAC Name1-methylphenanthrene-3-carbaldehyde
SMILESCc1cc(C=O)cc2c1ccc1ccccc12
InChIInChI=1S/C16H12O/c1-11-8-12(10-17)9-16-14(11)7-6-13-4-2-3-5-15(13)16/h2-10H,1H3
InChIKeyDSDDCPIUZLKOFX-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethylanthracene-2-carbaldehyde
CID 135149055
methane;1-methylphenanthrene
CID 175001905
2-methylnaphthalene-1-carbaldehyde;sulfane
CID 157328712
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
chrysene-1,2,3-tricarbaldehyde
CID 141144423
ethane;methane;9-methylphenanthrene
CID 169171289
ethane;methane;9-methylphenanthrene
CID 144916914
3-methyl-4-naphthalen-2-yloxybenzaldehyde
CID 63535815
phenanthrene-2,3-dicarbaldehyde
CID 10466547
4-propylnaphthalene-2-carbaldehyde
CID 54544102
hexahelicene-2,15-dicarbaldehyde
CID 10667716
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091

Frequently Asked Questions

What is the IUPAC name of 1-methylphenanthrene-3-carbaldehyde?
The IUPAC name of 1-methylphenanthrene-3-carbaldehyde (CID 100959540) is 1-methylphenanthrene-3-carbaldehyde.
What is the SMILES notation for 1-methylphenanthrene-3-carbaldehyde?
The canonical SMILES for 1-methylphenanthrene-3-carbaldehyde is Cc1cc(C=O)cc2c1ccc1ccccc12.
What is the InChIKey of 1-methylphenanthrene-3-carbaldehyde?
The InChIKey is DSDDCPIUZLKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O/c1-11-8-12(10-17)9-16-14(11)7-6-13-4-2-3-5-15(13)16/h2-10H,1H3.
What are the key properties of 1-methylphenanthrene-3-carbaldehyde?
1-methylphenanthrene-3-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylphenanthrene-3-carbaldehyde is sourced from PubChem (CID 100959540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).