9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride

C12H15ClN4O3 — CID 175959201

IUPAC9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride
SMILESCl.O=C1NCc2cc([N+](=O)[O-])ccc2N2CCNCC12
InChIInChI=1S/C12H14N4O3.ClH/c17-12-11-7-13-3-4-15(11)10-2-1-9(16(18)19)5-8(10)6-14-12;/h1-2,5,11,13H,3-4,6-7H2,(H,14,17);1H
InChIKeyYTUOXISEGUPWGO-UHFFFAOYSA-N
MW298.73 g/mol
LogP0.42
Rot. Bonds1

About 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride

9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride (PubChem CID 175959201) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride.

Molecular Properties

Compound Name9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride
PubChem CID175959201
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride
SMILESCl.O=C1NCc2cc([N+](=O)[O-])ccc2N2CCNCC12
InChIInChI=1S/C12H14N4O3.ClH/c17-12-11-7-13-3-4-15(11)10-2-1-9(16(18)19)5-8(10)6-14-12;/h1-2,5,11,13H,3-4,6-7H2,(H,14,17);1H
InChIKeyYTUOXISEGUPWGO-UHFFFAOYSA-N
XLogP0.42
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.42
H-Bond Donors ≤ 52
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

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8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
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3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione;hydrochloride
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2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
CID 166174854
4-(2-amino-4-nitrophenyl)-3-methylpiperazin-2-one
CID 63595630
(3aS)-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 11075312
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CID 66095147
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CID 170748618
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555

Frequently Asked Questions

What is the IUPAC name of 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride?
The IUPAC name of 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride (CID 175959201) is 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride.
What is the SMILES notation for 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride?
The canonical SMILES for 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride is Cl.O=C1NCc2cc([N+](=O)[O-])ccc2N2CCNCC12.
What is the InChIKey of 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride?
The InChIKey is YTUOXISEGUPWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.ClH/c17-12-11-7-13-3-4-15(11)10-2-1-9(16(18)19)5-8(10)6-14-12;/h1-2,5,11,13H,3-4,6-7H2,(H,14,17);1H.
What are the key properties of 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride?
9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride has a molecular weight of 298.73 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-2,3,4,4a,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-5-one;hydrochloride is sourced from PubChem (CID 175959201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).