4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid

C15H12BrNO2 — CID 149154027

IUPAC4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
SMILESN#CC1CCC2=C(Cc3c(C(=O)O)ccc(Br)c32)C1
InChIInChI=1S/C15H12BrNO2/c16-13-4-3-11(15(18)19)12-6-9-5-8(7-17)1-2-10(9)14(12)13/h3-4,8H,1-2,5-6H2,(H,18,19)
InChIKeyRMQRDPLRLVHNAD-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.78
Rot. Bonds1

About 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid

4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid (PubChem CID 149154027) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
PubChem CID149154027
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
SMILESN#CC1CCC2=C(Cc3c(C(=O)O)ccc(Br)c32)C1
InChIInChI=1S/C15H12BrNO2/c16-13-4-3-11(15(18)19)12-6-9-5-8(7-17)1-2-10(9)14(12)13/h3-4,8H,1-2,5-6H2,(H,18,19)
InChIKeyRMQRDPLRLVHNAD-UHFFFAOYSA-N
XLogP3.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-6,7,8,9-tetrahydro-5H-fluorene-1,7-dicarboxamide
CID 149293643
7-acetyl-4-bromo-3-chloro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
CID 161440161
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
CID 81471933
1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
CID 114025845
2-cyano-6-cyclopropylpyridine-3-carboxylic acid
CID 168979963
2-[(2R)-azetidin-2-yl]-4-bromo-3-hydroxybenzoic acid
CID 131498459
4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 22261528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
The IUPAC name of 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid (CID 149154027) is 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
The canonical SMILES for 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid is N#CC1CCC2=C(Cc3c(C(=O)O)ccc(Br)c32)C1.
What is the InChIKey of 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
The InChIKey is RMQRDPLRLVHNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-13-4-3-11(15(18)19)12-6-9-5-8(7-17)1-2-10(9)14(12)13/h3-4,8H,1-2,5-6H2,(H,18,19).
What are the key properties of 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid?
4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid has a molecular weight of 318.17 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-cyano-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid is sourced from PubChem (CID 149154027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).