7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid

C16H15ClO2 — CID 19927034

IUPAC7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid
SMILESCC12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12
InChIInChI=1S/C16H15ClO2/c1-16-7-6-11(15(18)19)8-12(16)3-2-10-9-13(17)4-5-14(10)16/h3-5,8-9H,2,6-7H2,1H3,(H,18,19)
InChIKeyBWIBKWVUAHMKER-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.88
Rot. Bonds1

About 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid

7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid (PubChem CID 19927034) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid
PubChem CID19927034
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid
SMILESCC12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12
InChIInChI=1S/C16H15ClO2/c1-16-7-6-11(15(18)19)8-12(16)3-2-10-9-13(17)4-5-14(10)16/h3-5,8-9H,2,6-7H2,1H3,(H,18,19)
InChIKeyBWIBKWVUAHMKER-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid?
The IUPAC name of 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid (CID 19927034) is 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid?
The canonical SMILES for 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid is CC12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12.
What is the InChIKey of 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid?
The InChIKey is BWIBKWVUAHMKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2/c1-16-7-6-11(15(18)19)8-12(16)3-2-10-9-13(17)4-5-14(10)16/h3-5,8-9H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid?
7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid has a molecular weight of 274.75 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4a-methyl-4,9-dihydro-3H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 19927034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).