2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone

C20H15N3O4 — CID 163390030

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(-c2ccc([N+](=O)[O-])cc2)c1)N1CCOc2ccccc21
InChIInChI=1S/C20H15N3O4/c24-20(22-9-10-27-19-4-2-1-3-18(19)22)16-11-15(12-21-13-16)14-5-7-17(8-6-14)23(25)26/h1-8,11-13H,9-10H2
InChIKeyJACPVXNVXRGBTB-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.70
Rot. Bonds3

About 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone (PubChem CID 163390030) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone
PubChem CID163390030
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(-c2ccc([N+](=O)[O-])cc2)c1)N1CCOc2ccccc21
InChIInChI=1S/C20H15N3O4/c24-20(22-9-10-27-19-4-2-1-3-18(19)22)16-11-15(12-21-13-16)14-5-7-17(8-6-14)23(25)26/h1-8,11-13H,9-10H2
InChIKeyJACPVXNVXRGBTB-UHFFFAOYSA-N
XLogP3.70
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
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-(4-hydroxy-3-nitrophenyl)methanone
CID 11580279
5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyridine-2-carboxylic acid
CID 117213074
(6-bromo-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 66464478
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[5-(4-methoxyphenyl)-3-pyridinyl]ethanone
CID 169221262
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 110639185
(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-pyridin-3-ylmethanone
CID 82299169
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1-phenylethyl)-1,2-oxazol-5-yl]methanone
CID 45187466
2,3-dihydro-1,4-benzoxazin-4-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111332091
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 43074301
2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone
CID 39868317
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 117213570

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone (CID 163390030) is 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone is O=C(c1cncc(-c2ccc([N+](=O)[O-])cc2)c1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone?
The InChIKey is JACPVXNVXRGBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-20(22-9-10-27-19-4-2-1-3-18(19)22)16-11-15(12-21-13-16)14-5-7-17(8-6-14)23(25)26/h1-8,11-13H,9-10H2.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[5-(4-nitrophenyl)-3-pyridinyl]methanone has a molecular weight of 361.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 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-[5-(4-nitrophenyl)-3-pyridinyl]methanone is sourced from PubChem (CID 163390030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).