2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile

C11H10N2O3 — CID 171870464

IUPAC2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
SMILESCc1nc2cc(C(O)C(O)C#N)ccc2o1
InChIInChI=1S/C11H10N2O3/c1-6-13-8-4-7(2-3-10(8)16-6)11(15)9(14)5-12/h2-4,9,11,14-15H,1H3
InChIKeyILYDMAJRLQTPPG-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.05
Rot. Bonds2

About 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile

2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile (PubChem CID 171870464) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
PubChem CID171870464
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
SMILESCc1nc2cc(C(O)C(O)C#N)ccc2o1
InChIInChI=1S/C11H10N2O3/c1-6-13-8-4-7(2-3-10(8)16-6)11(15)9(14)5-12/h2-4,9,11,14-15H,1H3
InChIKeyILYDMAJRLQTPPG-UHFFFAOYSA-N
XLogP1.05
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116958064
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
N,N',N'-trimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)methanediamine
CID 116909296
4-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclohexan-1-ol
CID 116941871

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile (CID 171870464) is 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile is Cc1nc2cc(C(O)C(O)C#N)ccc2o1.
What is the InChIKey of 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile?
The InChIKey is ILYDMAJRLQTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-6-13-8-4-7(2-3-10(8)16-6)11(15)9(14)5-12/h2-4,9,11,14-15H,1H3.
What are the key properties of 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile?
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile has a molecular weight of 218.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile is sourced from PubChem (CID 171870464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).