8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride

C11H14ClN3O3 — CID 164523347

IUPAC8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2c(c1)OCC1CNCCN21
InChIInChI=1S/C11H13N3O3.ClH/c15-14(16)8-1-2-10-11(5-8)17-7-9-6-12-3-4-13(9)10;/h1-2,5,9,12H,3-4,6-7H2;1H
InChIKeyFVLNUBFWDIJWKC-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.19
Rot. Bonds1

About 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride

8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride (PubChem CID 164523347) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride.

Molecular Properties

Compound Name8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
PubChem CID164523347
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2c(c1)OCC1CNCCN21
InChIInChI=1S/C11H13N3O3.ClH/c15-14(16)8-1-2-10-11(5-8)17-7-9-6-12-3-4-13(9)10;/h1-2,5,9,12H,3-4,6-7H2;1H
InChIKeyFVLNUBFWDIJWKC-UHFFFAOYSA-N
XLogP1.19
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.19
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

(4aR)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 155139792
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
CID 18520560
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride
CID 175959201
8-oxa-1,5,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 129276152
(2R)-1-(2,4-dinitrophenyl)-2-methylpiperazine
CID 94546231
2-(2-ethylpiperazin-1-yl)-5-nitrophenol
CID 145202698
(8aR)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 27282253
(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
CID 170727208
8-nitrospiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoline-5,5'-1,3-diazinane]-2',4',6'-trione
CID 10407501
2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
CID 166174854
1-(azetidin-3-yl)-4-(2-iodo-4-nitrophenyl)piperazine
CID 66203549

Frequently Asked Questions

What is the IUPAC name of 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride?
The IUPAC name of 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride (CID 164523347) is 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride.
What is the SMILES notation for 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride?
The canonical SMILES for 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride is Cl.O=[N+]([O-])c1ccc2c(c1)OCC1CNCCN21.
What is the InChIKey of 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride?
The InChIKey is FVLNUBFWDIJWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3.ClH/c15-14(16)8-1-2-10-11(5-8)17-7-9-6-12-3-4-13(9)10;/h1-2,5,9,12H,3-4,6-7H2;1H.
What are the key properties of 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride?
8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride has a molecular weight of 271.70 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride is sourced from PubChem (CID 164523347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).