2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine

C17H12N4O3 — CID 11837326

IUPAC2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine
SMILESC=CCN1c2cc([N+](=O)[O-])ccc2Oc2nc3ccccc3nc21
InChIInChI=1S/C17H12N4O3/c1-2-9-20-14-10-11(21(22)23)7-8-15(14)24-17-16(20)18-12-5-3-4-6-13(12)19-17/h2-8,10H,1,9H2
InChIKeyWEUBZXDMNRUQRW-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.97
Rot. Bonds3

About 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine

2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine (PubChem CID 11837326) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine.

Molecular Properties

Compound Name2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine
PubChem CID11837326
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine
SMILESC=CCN1c2cc([N+](=O)[O-])ccc2Oc2nc3ccccc3nc21
InChIInChI=1S/C17H12N4O3/c1-2-9-20-14-10-11(21(22)23)7-8-15(14)24-17-16(20)18-12-5-3-4-6-13(12)19-17/h2-8,10H,1,9H2
InChIKeyWEUBZXDMNRUQRW-UHFFFAOYSA-N
XLogP3.97
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine?
The IUPAC name of 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine (CID 11837326) is 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine.
What is the SMILES notation for 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine?
The canonical SMILES for 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine is C=CCN1c2cc([N+](=O)[O-])ccc2Oc2nc3ccccc3nc21.
What is the InChIKey of 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine?
The InChIKey is WEUBZXDMNRUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-2-9-20-14-10-11(21(22)23)7-8-15(14)24-17-16(20)18-12-5-3-4-6-13(12)19-17/h2-8,10H,1,9H2.
What are the key properties of 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine?
2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine has a molecular weight of 320.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-12-prop-2-enylquinoxalino[2,3-b][1,4]benzoxazine is sourced from PubChem (CID 11837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).