methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate

C12H14N2O3 — CID 114337121

IUPACmethyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
SMILESCOC(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C12H14N2O3/c1-17-12(15)14-8-4-6-10(13-16)9-5-2-3-7-11(9)14/h2-3,5,7,16H,4,6,8H2,1H3/b13-10-
InChIKeyFWNORMJYWMAMJL-RAXLEYEMSA-N
MW234.26 g/mol
LogP2.23
Rot. Bonds

About methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate

methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate (PubChem CID 114337121) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
PubChem CID114337121
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Namemethyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
SMILESCOC(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C12H14N2O3/c1-17-12(15)14-8-4-6-10(13-16)9-5-2-3-7-11(9)14/h2-3,5,7,16H,4,6,8H2,1H3/b13-10-
InChIKeyFWNORMJYWMAMJL-RAXLEYEMSA-N
XLogP2.23
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]methanone
CID 114337075
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114337091
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
CID 114337056
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
CID 114337068
N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337164
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 114337042
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 114337100
N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337260
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
CID 114337052
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67225475
3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
CID 114337171

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
The IUPAC name of methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate (CID 114337121) is methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate.
What is the SMILES notation for methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
The canonical SMILES for methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate is COC(=O)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
The InChIKey is FWNORMJYWMAMJL-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-12(15)14-8-4-6-10(13-16)9-5-2-3-7-11(9)14/h2-3,5,7,16H,4,6,8H2,1H3/b13-10-.
What are the key properties of methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate?
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate has a molecular weight of 234.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate is sourced from PubChem (CID 114337121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).