N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide

C14H16N4O2 — CID 114337260

IUPACN-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
SMILESN#CCNC(=O)CN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C14H16N4O2/c15-7-8-16-14(19)10-18-9-3-5-12(17-20)11-4-1-2-6-13(11)18/h1-2,4,6,20H,3,5,8-10H2,(H,16,19)/b17-12-
InChIKeyIMMIWFFORFVRTQ-ATVHPVEESA-N
MW272.31 g/mol
LogP1.10
Rot. Bonds3

About N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide

N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide (PubChem CID 114337260) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
PubChem CID114337260
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
SMILESN#CCNC(=O)CN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C14H16N4O2/c15-7-8-16-14(19)10-18-9-3-5-12(17-20)11-4-1-2-6-13(11)18/h1-2,4,6,20H,3,5,8-10H2,(H,16,19)/b17-12-
InChIKeyIMMIWFFORFVRTQ-ATVHPVEESA-N
XLogP1.10
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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

N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337164
N-butan-2-yl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337162
5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
CID 114337332
N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
CID 114337176
3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
CID 114337171
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
2-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 77033454
N-cyclopropyl-3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]propanamide
CID 114337184
N-(cyanomethyl)-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 104501238
(NZ)-N-[1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337325
(NZ)-N-[1-(2-ethylhexyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337326

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide (CID 114337260) is N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide is N#CCNC(=O)CN1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
The InChIKey is IMMIWFFORFVRTQ-ATVHPVEESA-N. The full InChI is InChI=1S/C14H16N4O2/c15-7-8-16-14(19)10-18-9-3-5-12(17-20)11-4-1-2-6-13(11)18/h1-2,4,6,20H,3,5,8-10H2,(H,16,19)/b17-12-.
What are the key properties of N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide?
N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide has a molecular weight of 272.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 114337260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).