(3S,4R)-3-methyloxane-4-carbonitrile

C7H11NO — CID 99718652

IUPAC(3S,4R)-3-methyloxane-4-carbonitrile
SMILESC[C@@H]1COCC[C@H]1C#N
InChIInChI=1S/C7H11NO/c1-6-5-9-3-2-7(6)4-8/h6-7H,2-3,5H2,1H3/t6-,7+/m1/s1
InChIKeyKNGCBCDISSWKHZ-RQJHMYQMSA-N
MW125.17 g/mol
LogP1.18
Rot. Bonds

About (3S,4R)-3-methyloxane-4-carbonitrile

(3S,4R)-3-methyloxane-4-carbonitrile (PubChem CID 99718652) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3S,4R)-3-methyloxane-4-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-methyloxane-4-carbonitrile
PubChem CID99718652
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3S,4R)-3-methyloxane-4-carbonitrile
SMILESC[C@@H]1COCC[C@H]1C#N
InChIInChI=1S/C7H11NO/c1-6-5-9-3-2-7(6)4-8/h6-7H,2-3,5H2,1H3/t6-,7+/m1/s1
InChIKeyKNGCBCDISSWKHZ-RQJHMYQMSA-N
XLogP1.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Oxane-4-carbonitrile
CID 11815837
Oxane-3-carbonitrile
CID 56829049
2-(Oxan-4-yl)acetonitrile
CID 3759705
tetrahydro-2H-pyran-3-ylacetonitrile
CID 25220429
4-Fluorooxane-3-carbonitrile
CID 105530085
3-Fluorooxane-4-carbonitrile
CID 105530154
2-(3-Fluorooxan-4-yl)acetonitrile
CID 105530156
(3S,4R)-4-fluorooxane-3-carbonitrile
CID 105531164
(3S,4R)-3-fluorooxane-4-carbonitrile
CID 105531214
2-[(3S,4S)-3-fluorooxan-4-yl]acetonitrile
CID 105531216
(3R,4R)-4-fluorooxane-3-carbonitrile
CID 105531393
(3S,4S)-3-fluorooxane-4-carbonitrile
CID 105531443

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyloxane-4-carbonitrile?
The IUPAC name of (3S,4R)-3-methyloxane-4-carbonitrile (CID 99718652) is (3S,4R)-3-methyloxane-4-carbonitrile.
What is the SMILES notation for (3S,4R)-3-methyloxane-4-carbonitrile?
The canonical SMILES for (3S,4R)-3-methyloxane-4-carbonitrile is C[C@@H]1COCC[C@H]1C#N.
What is the InChIKey of (3S,4R)-3-methyloxane-4-carbonitrile?
The InChIKey is KNGCBCDISSWKHZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-5-9-3-2-7(6)4-8/h6-7H,2-3,5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-3-methyloxane-4-carbonitrile?
(3S,4R)-3-methyloxane-4-carbonitrile has a molecular weight of 125.17 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyloxane-4-carbonitrile is sourced from PubChem (CID 99718652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).