5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene

C11H10FNO — CID 117282197

IUPAC5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
SMILESO=C=NCc1cc2c(cc1F)CCC2
InChIInChI=1S/C11H10FNO/c12-11-5-9-3-1-2-8(9)4-10(11)6-13-7-14/h4-5H,1-3,6H2
InChIKeyKUIJYAOHZHFBIK-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.15
Rot. Bonds2

About 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene

5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene (PubChem CID 117282197) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
PubChem CID117282197
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
SMILESO=C=NCc1cc2c(cc1F)CCC2
InChIInChI=1S/C11H10FNO/c12-11-5-9-3-1-2-8(9)4-10(11)6-13-7-14/h4-5H,1-3,6H2
InChIKeyKUIJYAOHZHFBIK-UHFFFAOYSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117291478
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117283360
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
CID 117292389
2-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 117283969
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene
CID 117364309
3-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)propanal
CID 117294882
4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117296989
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117319388
1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117373719

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The IUPAC name of 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene (CID 117282197) is 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The canonical SMILES for 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene is O=C=NCc1cc2c(cc1F)CCC2.
What is the InChIKey of 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The InChIKey is KUIJYAOHZHFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c12-11-5-9-3-1-2-8(9)4-10(11)6-13-7-14/h4-5H,1-3,6H2.
What are the key properties of 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene has a molecular weight of 191.20 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 117282197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).