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

C14H12N2O3 — CID 59199731

IUPAC4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cccc(N2CCOc3ccccc32)c1
InChIInChI=1S/C14H12N2O3/c17-16(18)12-5-3-4-11(10-12)15-8-9-19-14-7-2-1-6-13(14)15/h1-7,10H,8-9H2
InChIKeySVAFIGGCHHHXIL-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.13
Rot. Bonds2

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

4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59199731) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID59199731
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1cccc(N2CCOc3ccccc32)c1
InChIInChI=1S/C14H12N2O3/c17-16(18)12-5-3-4-11(10-12)15-8-9-19-14-7-2-1-6-13(14)15/h1-7,10H,8-9H2
InChIKeySVAFIGGCHHHXIL-UHFFFAOYSA-N
XLogP3.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.13
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'}

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Related Compounds

4-(3-chlorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007469
4-(3-bromophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007491
4-(3-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 174643080
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 95147970
4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 90715593
3-morpholin-4-ylaniline;4-(3-nitrophenyl)morpholine
CID 159730458
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)benzene-1,2-diamine
CID 106751101
2-(2,3-dihydro-1,4-benzoxazin-4-yl)aniline
CID 82391483

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine (CID 59199731) is 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1cccc(N2CCOc3ccccc32)c1.
What is the InChIKey of 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is SVAFIGGCHHHXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-16(18)12-5-3-4-11(10-12)15-8-9-19-14-7-2-1-6-13(14)15/h1-7,10H,8-9H2.
What are the key properties of 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine?
4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 256.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59199731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).