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

C16H9BrN2O5 — CID 2878538

IUPAC3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1C=C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H9BrN2O5/c17-10-3-1-9(2-4-10)14(20)8-13-16(21)24-15-7-11(19(22)23)5-6-12(15)18-13/h1-8,20H
InChIKeyGHVIQTYWVYHGSO-UHFFFAOYSA-N
MW389.16 g/mol
LogP3.91
Rot. Bonds3

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

3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (PubChem CID 2878538) has the molecular formula C16H9BrN2O5 and a molecular weight of 389.16 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
PubChem CID2878538
Molecular FormulaC16H9BrN2O5
Molecular Weight389.16 g/mol
Exact Mass387.97
IUPAC Name3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1C=C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H9BrN2O5/c17-10-3-1-9(2-4-10)14(20)8-13-16(21)24-15-7-11(19(22)23)5-6-12(15)18-13/h1-8,20H
InChIKeyGHVIQTYWVYHGSO-UHFFFAOYSA-N
XLogP3.91
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (CID 2878538) is 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is O=c1oc2cc([N+](=O)[O-])ccc2nc1C=C(O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The InChIKey is GHVIQTYWVYHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O5/c17-10-3-1-9(2-4-10)14(20)8-13-16(21)24-15-7-11(19(22)23)5-6-12(15)18-13/h1-8,20H.
What are the key properties of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one has a molecular weight of 389.16 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is sourced from PubChem (CID 2878538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).