1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine

C12H11N3O3 — CID 139581218

IUPAC1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine
SMILESCc1ncn2c1-c1cccc([N+](=O)[O-])c1OCC2
InChIInChI=1S/C12H11N3O3/c1-8-11-9-3-2-4-10(15(16)17)12(9)18-6-5-14(11)7-13-8/h2-4,7H,5-6H2,1H3
InChIKeyAHVSNUONXROZCM-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.16
Rot. Bonds1

About 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine

1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine (PubChem CID 139581218) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine.

Molecular Properties

Compound Name1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine
PubChem CID139581218
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine
SMILESCc1ncn2c1-c1cccc([N+](=O)[O-])c1OCC2
InChIInChI=1S/C12H11N3O3/c1-8-11-9-3-2-4-10(15(16)17)12(9)18-6-5-14(11)7-13-8/h2-4,7H,5-6H2,1H3
InChIKeyAHVSNUONXROZCM-UHFFFAOYSA-N
XLogP2.16
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.16
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

4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 121378947
(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine
CID 74558917
methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679065
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
1-ethyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 22493427
7-nitro-2,3-dihydropyrazolo[5,1-b][1,3]oxazole
CID 122678097
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
1-methyl-5,6-dihydroimidazo[5,1-a][2,4]benzodiazepin-7-one
CID 143209023
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
5-(2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
CID 90142163
3-(2-methyl-6-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 11074534

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine?
The IUPAC name of 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine (CID 139581218) is 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine.
What is the SMILES notation for 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine?
The canonical SMILES for 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine is Cc1ncn2c1-c1cccc([N+](=O)[O-])c1OCC2.
What is the InChIKey of 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine?
The InChIKey is AHVSNUONXROZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-11-9-3-2-4-10(15(16)17)12(9)18-6-5-14(11)7-13-8/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine?
1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine has a molecular weight of 245.24 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine is sourced from PubChem (CID 139581218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).