4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile

C16H11BrN4O4 — CID 19816990

IUPAC4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
SMILESCC1(C)N=C(Oc2ncc([N+](=O)[O-])cc2Br)c2cc(C#N)ccc2O1
InChIInChI=1S/C16H11BrN4O4/c1-16(2)20-14(11-5-9(7-18)3-4-13(11)25-16)24-15-12(17)6-10(8-19-15)21(22)23/h3-6,8H,1-2H3
InChIKeyCQFGIFCTYCCPQC-UHFFFAOYSA-N
MW403.19 g/mol
LogP3.58
Rot. Bonds2

About 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile

4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile (PubChem CID 19816990) has the molecular formula C16H11BrN4O4 and a molecular weight of 403.19 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
PubChem CID19816990
Molecular FormulaC16H11BrN4O4
Molecular Weight403.19 g/mol
Exact Mass402.00
IUPAC Name4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile
SMILESCC1(C)N=C(Oc2ncc([N+](=O)[O-])cc2Br)c2cc(C#N)ccc2O1
InChIInChI=1S/C16H11BrN4O4/c1-16(2)20-14(11-5-9(7-18)3-4-13(11)25-16)24-15-12(17)6-10(8-19-15)21(22)23/h3-6,8H,1-2H3
InChIKeyCQFGIFCTYCCPQC-UHFFFAOYSA-N
XLogP3.58
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
The IUPAC name of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile (CID 19816990) is 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
The canonical SMILES for 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile is CC1(C)N=C(Oc2ncc([N+](=O)[O-])cc2Br)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
The InChIKey is CQFGIFCTYCCPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O4/c1-16(2)20-14(11-5-9(7-18)3-4-13(11)25-16)24-15-12(17)6-10(8-19-15)21(22)23/h3-6,8H,1-2H3.
What are the key properties of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile?
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile has a molecular weight of 403.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,2-dimethyl-1,3-benzoxazine-6-carbonitrile is sourced from PubChem (CID 19816990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).