(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol

C12H12FNO2 — CID 171417589

IUPAC(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol
SMILES[C-]#[N+]c1c(F)cc(CO)c2c1OCCCC2
InChIInChI=1S/C12H12FNO2/c1-14-11-10(13)6-8(7-15)9-4-2-3-5-16-12(9)11/h6,15H,2-5,7H2
InChIKeyLWPKGSNNIAUIAQ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.58
Rot. Bonds1

About (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol

(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol (PubChem CID 171417589) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol.

Molecular Properties

Compound Name(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol
PubChem CID171417589
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol
SMILES[C-]#[N+]c1c(F)cc(CO)c2c1OCCCC2
InChIInChI=1S/C12H12FNO2/c1-14-11-10(13)6-8(7-15)9-4-2-3-5-16-12(9)11/h6,15H,2-5,7H2
InChIKeyLWPKGSNNIAUIAQ-UHFFFAOYSA-N
XLogP2.58
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol?
The IUPAC name of (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol (CID 171417589) is (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol.
What is the SMILES notation for (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol?
The canonical SMILES for (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol is [C-]#[N+]c1c(F)cc(CO)c2c1OCCCC2.
What is the InChIKey of (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol?
The InChIKey is LWPKGSNNIAUIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-14-11-10(13)6-8(7-15)9-4-2-3-5-16-12(9)11/h6,15H,2-5,7H2.
What are the key properties of (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol?
(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol has a molecular weight of 221.23 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol is sourced from PubChem (CID 171417589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).