6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine

C14H12N2O3 — CID 116817464

IUPAC6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C14H12N2O3/c17-16(18)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15-7-8-19-14/h1-6,9,15H,7-8H2
InChIKeyRSIYPNHAJICZMK-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.07
Rot. Bonds2

About 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine

6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116817464) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116817464
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C14H12N2O3/c17-16(18)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15-7-8-19-14/h1-6,9,15H,7-8H2
InChIKeyRSIYPNHAJICZMK-UHFFFAOYSA-N
XLogP3.07
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.07
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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Related Compounds

6-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817431
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one
CID 69270953
6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 129284369
6-(2-phenyl-1,3-thiazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 82059333
9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 911271
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 139125077
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 116817464) is 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine is O=[N+]([O-])c1ccc(-c2ccc3c(c2)NCCO3)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is RSIYPNHAJICZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-16(18)12-4-1-10(2-5-12)11-3-6-14-13(9-11)15-7-8-19-14/h1-6,9,15H,7-8H2.
What are the key properties of 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 256.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116817464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).