hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen

C14H23NO2 — CID 143330462

IUPAChexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen
SMILESCCCCCC.Cc1ccc2oc(=O)[nH]c2c1.[H][H]
InChIInChI=1S/C8H7NO2.C6H14.H2/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-3-5-6-4-2;/h2-4H,1H3,(H,9,10);3-6H2,1-2H3;1H
InChIKeyHMHDGGSVDBYMEH-UHFFFAOYSA-N
MW237.34 g/mol
LogP4.26
Rot. Bonds3

About hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen

hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen (PubChem CID 143330462) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen.

Molecular Properties

Compound Namehexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen
PubChem CID143330462
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namehexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen
SMILESCCCCCC.Cc1ccc2oc(=O)[nH]c2c1.[H][H]
InChIInChI=1S/C8H7NO2.C6H14.H2/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-3-5-6-4-2;/h2-4H,1H3,(H,9,10);3-6H2,1-2H3;1H
InChIKeyHMHDGGSVDBYMEH-UHFFFAOYSA-N
XLogP4.26
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen?
The IUPAC name of hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen (CID 143330462) is hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen.
What is the SMILES notation for hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen?
The canonical SMILES for hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen is CCCCCC.Cc1ccc2oc(=O)[nH]c2c1.[H][H].
What is the InChIKey of hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen?
The InChIKey is HMHDGGSVDBYMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C6H14.H2/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-3-5-6-4-2;/h2-4H,1H3,(H,9,10);3-6H2,1-2H3;1H.
What are the key properties of hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen?
hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen has a molecular weight of 237.34 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;5-methyl-3H-1,3-benzoxazol-2-one;molecular hydrogen is sourced from PubChem (CID 143330462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).