3-bromo-6-(cyclopropylmethoxy)phenanthrene

C18H15BrO — CID 86614878

IUPAC3-bromo-6-(cyclopropylmethoxy)phenanthrene
SMILESBrc1ccc2ccc3ccc(OCC4CC4)cc3c2c1
InChIInChI=1S/C18H15BrO/c19-15-7-5-13-3-4-14-6-8-16(20-11-12-1-2-12)10-18(14)17(13)9-15/h3-10,12H,1-2,11H2
InChIKeyZWXSMNMGPZYPNK-UHFFFAOYSA-N
MW327.22 g/mol
LogP5.54
Rot. Bonds3

About 3-bromo-6-(cyclopropylmethoxy)phenanthrene

3-bromo-6-(cyclopropylmethoxy)phenanthrene (PubChem CID 86614878) has the molecular formula C18H15BrO and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-bromo-6-(cyclopropylmethoxy)phenanthrene.

Molecular Properties

Compound Name3-bromo-6-(cyclopropylmethoxy)phenanthrene
PubChem CID86614878
Molecular FormulaC18H15BrO
Molecular Weight327.22 g/mol
Exact Mass326.03
IUPAC Name3-bromo-6-(cyclopropylmethoxy)phenanthrene
SMILESBrc1ccc2ccc3ccc(OCC4CC4)cc3c2c1
InChIInChI=1S/C18H15BrO/c19-15-7-5-13-3-4-14-6-8-16(20-11-12-1-2-12)10-18(14)17(13)9-15/h3-10,12H,1-2,11H2
InChIKeyZWXSMNMGPZYPNK-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.22
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-(cyclopropylmethoxy)naphthalen-1-ol
CID 167556303
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
1-bromo-3-[3-(cyclopropylmethoxy)phenoxy]benzene
CID 175036733
2-bromo-4-(cyclopropylmethoxy)aniline
CID 97179592
2-(6-bromonaphthalen-2-yl)oxy-N-(cyclopropylmethyl)ethanamine
CID 62570775
4-bromo-2-(cyclopropylmethoxy)-1-iodobenzene
CID 147305100
4-bromo-1-(cyclopropylmethoxy)-2-(difluoromethyl)benzene
CID 165416562
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
2-[2-bromo-4-(cyclopropylmethoxy)phenyl]ethanol
CID 151817566
6-(cyclopropylmethoxy)-1H-indazole
CID 67778171
6-bromo-2-[3-(cyclopropylmethoxy)phenyl]-1,3-benzoxazole
CID 23025812
6-[(4-propylcyclohexyl)methoxy]naphthalene-2-carbonitrile
CID 23465055

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(cyclopropylmethoxy)phenanthrene?
The IUPAC name of 3-bromo-6-(cyclopropylmethoxy)phenanthrene (CID 86614878) is 3-bromo-6-(cyclopropylmethoxy)phenanthrene.
What is the SMILES notation for 3-bromo-6-(cyclopropylmethoxy)phenanthrene?
The canonical SMILES for 3-bromo-6-(cyclopropylmethoxy)phenanthrene is Brc1ccc2ccc3ccc(OCC4CC4)cc3c2c1.
What is the InChIKey of 3-bromo-6-(cyclopropylmethoxy)phenanthrene?
The InChIKey is ZWXSMNMGPZYPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO/c19-15-7-5-13-3-4-14-6-8-16(20-11-12-1-2-12)10-18(14)17(13)9-15/h3-10,12H,1-2,11H2.
What are the key properties of 3-bromo-6-(cyclopropylmethoxy)phenanthrene?
3-bromo-6-(cyclopropylmethoxy)phenanthrene has a molecular weight of 327.22 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(cyclopropylmethoxy)phenanthrene is sourced from PubChem (CID 86614878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).