(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

C11H12FNO4 — CID 53359512

IUPAC(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESC[C@@H]1C(O)Oc2ccc(F)cc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-6-9(5-13(15)16)8-4-7(12)2-3-10(8)17-11(6)14/h2-4,6,9,11,14H,5H2,1H3/t6-,9+,11?/m0/s1
InChIKeySMCPVWZDDYSQMD-NOZFUZGUSA-N
MW241.22 g/mol
LogP1.53
Rot. Bonds2

About (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (PubChem CID 53359512) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

Compound Name(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
PubChem CID53359512
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESC[C@@H]1C(O)Oc2ccc(F)cc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-6-9(5-13(15)16)8-4-7(12)2-3-10(8)17-11(6)14/h2-4,6,9,11,14H,5H2,1H3/t6-,9+,11?/m0/s1
InChIKeySMCPVWZDDYSQMD-NOZFUZGUSA-N
XLogP1.53
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The IUPAC name of (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (CID 53359512) is (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.
What is the SMILES notation for (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The canonical SMILES for (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is C[C@@H]1C(O)Oc2ccc(F)cc2[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The InChIKey is SMCPVWZDDYSQMD-NOZFUZGUSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-6-9(5-13(15)16)8-4-7(12)2-3-10(8)17-11(6)14/h2-4,6,9,11,14H,5H2,1H3/t6-,9+,11?/m0/s1.
What are the key properties of (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 241.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 53359512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).