[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol

C9H12N2O2 — CID 59020655

IUPAC[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
SMILESNc1ccc2c(c1)OC[C@H](CO)N2
InChIInChI=1S/C9H12N2O2/c10-6-1-2-8-9(3-6)13-5-7(4-12)11-8/h1-3,7,11-12H,4-5,10H2/t7-/m0/s1
InChIKeyUAHNRXBOHAUQEX-ZETCQYMHSA-N
MW180.21 g/mol
LogP0.43
Rot. Bonds1

About [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol

[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol (PubChem CID 59020655) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
PubChem CID59020655
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
SMILESNc1ccc2c(c1)OC[C@H](CO)N2
InChIInChI=1S/C9H12N2O2/c10-6-1-2-8-9(3-6)13-5-7(4-12)11-8/h1-3,7,11-12H,4-5,10H2/t7-/m0/s1
InChIKeyUAHNRXBOHAUQEX-ZETCQYMHSA-N
XLogP0.43
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol (CID 59020655) is [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol is Nc1ccc2c(c1)OC[C@H](CO)N2.
What is the InChIKey of [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol?
The InChIKey is UAHNRXBOHAUQEX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-6-1-2-8-9(3-6)13-5-7(4-12)11-8/h1-3,7,11-12H,4-5,10H2/t7-/m0/s1.
What are the key properties of [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol?
[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol has a molecular weight of 180.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 59020655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).