methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C12H14N2O4 — CID 22219595

IUPACmethyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCOC(=O)N1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)13-6-4-9-2-3-11(14(16)17)8-10(9)5-7-13/h2-3,8H,4-7H2,1H3
InChIKeyTXPFXLXNMOYIDI-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.76
Rot. Bonds1

About methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 22219595) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID22219595
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCOC(=O)N1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)13-6-4-9-2-3-11(14(16)17)8-10(9)5-7-13/h2-3,8H,4-7H2,1H3
InChIKeyTXPFXLXNMOYIDI-UHFFFAOYSA-N
XLogP1.76
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 38209412
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 161170111
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
CID 168876708

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 22219595) is methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is COC(=O)N1CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is TXPFXLXNMOYIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(15)13-6-4-9-2-3-11(14(16)17)8-10(9)5-7-13/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 22219595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).