2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C11H10N2O3 — CID 82338486

IUPAC2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C11H10N2O3/c12-3-4-13-9-2-1-8(6-14)5-10(9)16-7-11(13)15/h1-2,5,14H,4,6-7H2
InChIKeyXKDMLSBVVBRTCD-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.43
Rot. Bonds2

About 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 82338486) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID82338486
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C11H10N2O3/c12-3-4-13-9-2-1-8(6-14)5-10(9)16-7-11(13)15/h1-2,5,14H,4,6-7H2
InChIKeyXKDMLSBVVBRTCD-UHFFFAOYSA-N
XLogP0.43
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338508
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
CID 82338216
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 117100107
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82212210

Frequently Asked Questions

What is the IUPAC name of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 82338486) is 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is N#CCN1C(=O)COc2cc(CO)ccc21.
What is the InChIKey of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is XKDMLSBVVBRTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-3-4-13-9-2-1-8(6-14)5-10(9)16-7-11(13)15/h1-2,5,14H,4,6-7H2.
What are the key properties of 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 218.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 82338486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).