7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one

C15H14N2O4 — CID 61228361

IUPAC7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Oc1ccc(CO)cc1)NC(=O)CO2
InChIInChI=1S/C15H14N2O4/c16-11-5-14-12(17-15(19)8-20-14)6-13(11)21-10-3-1-9(7-18)2-4-10/h1-6,18H,7-8,16H2,(H,17,19)
InChIKeyNRQQFSXCVOIVST-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.88
Rot. Bonds3

About 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one

7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 61228361) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
PubChem CID61228361
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Oc1ccc(CO)cc1)NC(=O)CO2
InChIInChI=1S/C15H14N2O4/c16-11-5-14-12(17-15(19)8-20-14)6-13(11)21-10-3-1-9(7-18)2-4-10/h1-6,18H,7-8,16H2,(H,17,19)
InChIKeyNRQQFSXCVOIVST-UHFFFAOYSA-N
XLogP1.88
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one (CID 61228361) is 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1Oc1ccc(CO)cc1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is NRQQFSXCVOIVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-11-5-14-12(17-15(19)8-20-14)6-13(11)21-10-3-1-9(7-18)2-4-10/h1-6,18H,7-8,16H2,(H,17,19).
What are the key properties of 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one?
7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 286.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[4-(hydroxymethyl)phenoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61228361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).