6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene

C12H12FNO3 — CID 89193832

IUPAC6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene
SMILESC=C1c2cc(F)ccc2OCC1CC[N+](=O)[O-]
InChIInChI=1S/C12H12FNO3/c1-8-9(4-5-14(15)16)7-17-12-3-2-10(13)6-11(8)12/h2-3,6,9H,1,4-5,7H2
InChIKeyOWSFPBBEAGYQEF-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.51
Rot. Bonds3

About 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene

6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene (PubChem CID 89193832) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene.

Molecular Properties

Compound Name6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene
PubChem CID89193832
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene
SMILESC=C1c2cc(F)ccc2OCC1CC[N+](=O)[O-]
InChIInChI=1S/C12H12FNO3/c1-8-9(4-5-14(15)16)7-17-12-3-2-10(13)6-11(8)12/h2-3,6,9H,1,4-5,7H2
InChIKeyOWSFPBBEAGYQEF-UHFFFAOYSA-N
XLogP2.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene?
The IUPAC name of 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene (CID 89193832) is 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene.
What is the SMILES notation for 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene?
The canonical SMILES for 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene is C=C1c2cc(F)ccc2OCC1CC[N+](=O)[O-].
What is the InChIKey of 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene?
The InChIKey is OWSFPBBEAGYQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-8-9(4-5-14(15)16)7-17-12-3-2-10(13)6-11(8)12/h2-3,6,9H,1,4-5,7H2.
What are the key properties of 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene?
6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene has a molecular weight of 237.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methylidene-3-(2-nitroethyl)-2,3-dihydrochromene is sourced from PubChem (CID 89193832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).