4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine

C18H20N2O3 — CID 555172

IUPAC4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine
SMILESCCC1(CC)OC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21
InChIInChI=1S/C18H20N2O3/c1-3-18(4-2)15-7-5-6-8-16(15)19-17(23-18)13-9-11-14(12-10-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3
InChIKeyNXAXIDSMCSDWGB-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.75
Rot. Bonds4

About 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine

4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 555172) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine
PubChem CID555172
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine
SMILESCCC1(CC)OC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21
InChIInChI=1S/C18H20N2O3/c1-3-18(4-2)15-7-5-6-8-16(15)19-17(23-18)13-9-11-14(12-10-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3
InChIKeyNXAXIDSMCSDWGB-UHFFFAOYSA-N
XLogP4.75
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine (CID 555172) is 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine is CCC1(CC)OC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21.
What is the InChIKey of 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is NXAXIDSMCSDWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-18(4-2)15-7-5-6-8-16(15)19-17(23-18)13-9-11-14(12-10-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3.
What are the key properties of 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine?
4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 312.37 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-2-(4-nitrophenyl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 555172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).