3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one

C14H8N2O6 — CID 3757948

IUPAC3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1C=C(O)c1ccco1
InChIInChI=1S/C14H8N2O6/c17-11(12-2-1-5-21-12)7-10-14(18)22-13-6-8(16(19)20)3-4-9(13)15-10/h1-7,17H
InChIKeyBFXYVPXEZDWFSU-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.75
Rot. Bonds3

About 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one

3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (PubChem CID 3757948) has the molecular formula C14H8N2O6 and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
PubChem CID3757948
Molecular FormulaC14H8N2O6
Molecular Weight300.23 g/mol
Exact Mass300.04
IUPAC Name3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1C=C(O)c1ccco1
InChIInChI=1S/C14H8N2O6/c17-11(12-2-1-5-21-12)7-10-14(18)22-13-6-8(16(19)20)3-4-9(13)15-10/h1-7,17H
InChIKeyBFXYVPXEZDWFSU-UHFFFAOYSA-N
XLogP2.75
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (CID 3757948) is 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is O=c1oc2cc([N+](=O)[O-])ccc2nc1C=C(O)c1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The InChIKey is BFXYVPXEZDWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O6/c17-11(12-2-1-5-21-12)7-10-14(18)22-13-6-8(16(19)20)3-4-9(13)15-10/h1-7,17H.
What are the key properties of 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one has a molecular weight of 300.23 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is sourced from PubChem (CID 3757948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).