(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol

C9H10N2O4 — CID 83820748

IUPAC(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
SMILESO=[N+]([O-])c1cccc2c1NCC(CO)O2
InChIInChI=1S/C9H10N2O4/c12-5-6-4-10-9-7(11(13)14)2-1-3-8(9)15-6/h1-3,6,10,12H,4-5H2
InChIKeyVRJNGVMMEXUZBD-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.76
Rot. Bonds2

About (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol

(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol (PubChem CID 83820748) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol.

Molecular Properties

Compound Name(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
PubChem CID83820748
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
SMILESO=[N+]([O-])c1cccc2c1NCC(CO)O2
InChIInChI=1S/C9H10N2O4/c12-5-6-4-10-9-7(11(13)14)2-1-3-8(9)15-6/h1-3,6,10,12H,4-5H2
InChIKeyVRJNGVMMEXUZBD-UHFFFAOYSA-N
XLogP0.76
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
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1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 81209298
(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol;hydrochloride
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2-bromo-7-nitro-2,3-dihydro-1H-indole
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Frequently Asked Questions

What is the IUPAC name of (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol?
The IUPAC name of (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol (CID 83820748) is (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol.
What is the SMILES notation for (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol?
The canonical SMILES for (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol is O=[N+]([O-])c1cccc2c1NCC(CO)O2.
What is the InChIKey of (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol?
The InChIKey is VRJNGVMMEXUZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-5-6-4-10-9-7(11(13)14)2-1-3-8(9)15-6/h1-3,6,10,12H,4-5H2.
What are the key properties of (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol?
(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol has a molecular weight of 210.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol is sourced from PubChem (CID 83820748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).