methyl 3-bromophenanthrene-9-carboxylate

C16H11BrO2 — CID 15646920

IUPACmethyl 3-bromophenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2ccc(Br)cc2c2ccccc12
InChIInChI=1S/C16H11BrO2/c1-19-16(18)15-8-10-6-7-11(17)9-14(10)12-4-2-3-5-13(12)15/h2-9H,1H3
InChIKeyATBQWOJDNCXBGW-UHFFFAOYSA-N
MW315.17 g/mol
LogP4.54
Rot. Bonds1

About methyl 3-bromophenanthrene-9-carboxylate

methyl 3-bromophenanthrene-9-carboxylate (PubChem CID 15646920) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is methyl 3-bromophenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromophenanthrene-9-carboxylate
PubChem CID15646920
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Namemethyl 3-bromophenanthrene-9-carboxylate
SMILESCOC(=O)c1cc2ccc(Br)cc2c2ccccc12
InChIInChI=1S/C16H11BrO2/c1-19-16(18)15-8-10-6-7-11(17)9-14(10)12-4-2-3-5-13(12)15/h2-9H,1H3
InChIKeyATBQWOJDNCXBGW-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 7-chlorophenanthrene-9-carboxylate
CID 10730795
methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate
CID 59677371
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
CID 144844652
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
dimethyl 7-bromoquinoline-2,4-dicarboxylate
CID 67245888
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
CID 139922575
methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
CID 67852024
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromophenanthrene-9-carboxylate?
The IUPAC name of methyl 3-bromophenanthrene-9-carboxylate (CID 15646920) is methyl 3-bromophenanthrene-9-carboxylate.
What is the SMILES notation for methyl 3-bromophenanthrene-9-carboxylate?
The canonical SMILES for methyl 3-bromophenanthrene-9-carboxylate is COC(=O)c1cc2ccc(Br)cc2c2ccccc12.
What is the InChIKey of methyl 3-bromophenanthrene-9-carboxylate?
The InChIKey is ATBQWOJDNCXBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO2/c1-19-16(18)15-8-10-6-7-11(17)9-14(10)12-4-2-3-5-13(12)15/h2-9H,1H3.
What are the key properties of methyl 3-bromophenanthrene-9-carboxylate?
methyl 3-bromophenanthrene-9-carboxylate has a molecular weight of 315.17 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromophenanthrene-9-carboxylate is sourced from PubChem (CID 15646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).