2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone

C15H12N2O5 — CID 11580279

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCOc2ccccc21
InChIInChI=1S/C15H12N2O5/c18-13-6-5-10(9-12(13)17(20)21)15(19)16-7-8-22-14-4-2-1-3-11(14)16/h1-6,9,18H,7-8H2
InChIKeyOKDVFGHMABVPKO-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.34
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone

2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone (PubChem CID 11580279) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
PubChem CID11580279
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCOc2ccccc21
InChIInChI=1S/C15H12N2O5/c18-13-6-5-10(9-12(13)17(20)21)15(19)16-7-8-22-14-4-2-1-3-11(14)16/h1-6,9,18H,7-8H2
InChIKeyOKDVFGHMABVPKO-UHFFFAOYSA-N
XLogP2.34
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone
CID 163390030
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
(3,5-dichloro-4-methoxyphenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11702809
2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-(4-hydroxy-3-nitrophenyl)methanone
CID 99576650
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478
2,3-dihydro-1,4-benzoxazin-4-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 43074269
2,3-dihydro-1,4-benzoxazin-4-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111332091
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 32611878
N-[2-chloro-5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 100786390
[(2R)-4-(4-chloro-3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446687
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone (CID 11580279) is 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone is O=C(c1ccc(O)c([N+](=O)[O-])c1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
The InChIKey is OKDVFGHMABVPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-13-6-5-10(9-12(13)17(20)21)15(19)16-7-8-22-14-4-2-1-3-11(14)16/h1-6,9,18H,7-8H2.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone has a molecular weight of 300.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 11580279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).