5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine

C18H18N2O3 — CID 3345978

IUPAC5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21C
InChIInChI=1S/C18H18N2O3/c1-17(2)14-6-4-5-7-15(14)19-11-12-10-13(20(21)22)8-9-16(12)23-18(17,19)3/h4-10H,11H2,1-3H3
InChIKeyGXAOQHFIZZYRSH-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.00
Rot. Bonds1

About 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine

5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 3345978) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID3345978
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21C
InChIInChI=1S/C18H18N2O3/c1-17(2)14-6-4-5-7-15(14)19-11-12-10-13(20(21)22)8-9-16(12)23-18(17,19)3/h4-10H,11H2,1-3H3
InChIKeyGXAOQHFIZZYRSH-UHFFFAOYSA-N
XLogP4.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.00
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 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine 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 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine (CID 3345978) is 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine is CC1(C)c2ccccc2N2Cc3cc([N+](=O)[O-])ccc3OC21C.
What is the InChIKey of 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is GXAOQHFIZZYRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-17(2)14-6-4-5-7-15(14)19-11-12-10-13(20(21)22)8-9-16(12)23-18(17,19)3/h4-10H,11H2,1-3H3.
What are the key properties of 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine?
5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 310.35 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,6,6-trimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 3345978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).