7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine

C12H15N3O4 — CID 129284369

IUPAC7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(cc1N1CCOCC1)OCCN2
InChIInChI=1S/C12H15N3O4/c16-15(17)11-7-9-12(19-4-1-13-9)8-10(11)14-2-5-18-6-3-14/h7-8,13H,1-6H2
InChIKeyARVAVIKGENWRJR-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.24
Rot. Bonds2

About 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine

7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 129284369) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID129284369
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
SMILESO=[N+]([O-])c1cc2c(cc1N1CCOCC1)OCCN2
InChIInChI=1S/C12H15N3O4/c16-15(17)11-7-9-12(19-4-1-13-9)8-10(11)14-2-5-18-6-3-14/h7-8,13H,1-6H2
InChIKeyARVAVIKGENWRJR-UHFFFAOYSA-N
XLogP1.24
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 4615082
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CID 2829644
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
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CID 2872322
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
CID 39732315
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 4159725
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667

Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine (CID 129284369) is 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine is O=[N+]([O-])c1cc2c(cc1N1CCOCC1)OCCN2.
What is the InChIKey of 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ARVAVIKGENWRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-15(17)11-7-9-12(19-4-1-13-9)8-10(11)14-2-5-18-6-3-14/h7-8,13H,1-6H2.
What are the key properties of 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine?
7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 265.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 129284369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).