8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine

C11H8N2O3 — CID 59410519

IUPAC8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)-n1cccc1CO2
InChIInChI=1S/C11H8N2O3/c14-13(15)8-3-4-11-10(6-8)12-5-1-2-9(12)7-16-11/h1-6H,7H2
InChIKeyVDGJWMYPRVASFV-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.28
Rot. Bonds1

About 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine

8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine (PubChem CID 59410519) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine
PubChem CID59410519
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)-n1cccc1CO2
InChIInChI=1S/C11H8N2O3/c14-13(15)8-3-4-11-10(6-8)12-5-1-2-9(12)7-16-11/h1-6H,7H2
InChIKeyVDGJWMYPRVASFV-UHFFFAOYSA-N
XLogP2.28
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
CID 58653174
6-nitro-2H-chromene-3-carbaldehyde
CID 16769718

Frequently Asked Questions

What is the IUPAC name of 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine?
The IUPAC name of 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine (CID 59410519) is 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine is O=[N+]([O-])c1ccc2c(c1)-n1cccc1CO2.
What is the InChIKey of 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine?
The InChIKey is VDGJWMYPRVASFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-13(15)8-3-4-11-10(6-8)12-5-1-2-9(12)7-16-11/h1-6H,7H2.
What are the key properties of 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine?
8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine has a molecular weight of 216.20 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-4H-pyrrolo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 59410519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).