9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid

C16H13NO2 — CID 154528066

IUPAC9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid
SMILESN#CCC1(C(=O)O)c2ccccc2C2=CC=CCC21
InChIInChI=1S/C16H13NO2/c17-10-9-16(15(18)19)13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-7,14H,8-9H2,(H,18,19)
InChIKeyMAKYNIFSOOFCKO-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.90
Rot. Bonds2

About 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid

9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid (PubChem CID 154528066) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid.

Molecular Properties

Compound Name9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid
PubChem CID154528066
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid
SMILESN#CCC1(C(=O)O)c2ccccc2C2=CC=CCC21
InChIInChI=1S/C16H13NO2/c17-10-9-16(15(18)19)13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-7,14H,8-9H2,(H,18,19)
InChIKeyMAKYNIFSOOFCKO-UHFFFAOYSA-N
XLogP2.90
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[1,9a-dihydrofluorene-9,4'-2,3-dihydro-1H-naphthalene]
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9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene
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acetic acid;2-phenylacetonitrile
CID 67811992
1-benzyl-7,7a-dihydroindole-2,3-dione
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4,4a-dihydrothioxanthen-9-one
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CID 125469336
ethane;ethanol;[2-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]methanol
CID 144867938
2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile
CID 150648656
spiro[4,4a-dihydrofluorene-9,9'-fluorene]
CID 154012789
ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
CID 143742417
2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]acetonitrile
CID 115110953
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CID 162914428

Frequently Asked Questions

What is the IUPAC name of 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid?
The IUPAC name of 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid (CID 154528066) is 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid.
What is the SMILES notation for 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid?
The canonical SMILES for 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid is N#CCC1(C(=O)O)c2ccccc2C2=CC=CCC21.
What is the InChIKey of 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid?
The InChIKey is MAKYNIFSOOFCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-10-9-16(15(18)19)13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-7,14H,8-9H2,(H,18,19).
What are the key properties of 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid?
9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid is sourced from PubChem (CID 154528066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).