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

C15H19N3O — CID 114337332

IUPAC5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
SMILESN#CCCCCN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C15H19N3O/c16-10-4-1-5-11-18-12-6-8-14(17-19)13-7-2-3-9-15(13)18/h2-3,7,9,19H,1,4-6,8,11-12H2/b17-14-
InChIKeyHCNDEDWVUWPWEG-VKAVYKQESA-N
MW257.34 g/mol
LogP3.16
Rot. Bonds4

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

5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile (PubChem CID 114337332) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
PubChem CID114337332
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
SMILESN#CCCCCN1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C15H19N3O/c16-10-4-1-5-11-18-12-6-8-14(17-19)13-7-2-3-9-15(13)18/h2-3,7,9,19H,1,4-6,8,11-12H2/b17-14-
InChIKeyHCNDEDWVUWPWEG-VKAVYKQESA-N
XLogP3.16
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
N-(cyanomethyl)-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337260
3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
CID 114337171
(NZ)-N-[1-(4,4,4-trifluorobutyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 115514135
(NZ)-N-[1-(2-ethylhexyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337326
N-cyclopropyl-3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]propanamide
CID 114337184
(NZ)-N-[1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337325
(NZ)-N-[1-[3-(2-methoxyethoxy)propyl]-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 103410031
N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337164
N-[1-(3-methylbutyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033810
(NZ)-N-[1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337229
N-butan-2-yl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337162

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile?
The IUPAC name of 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile (CID 114337332) is 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile.
What is the SMILES notation for 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile?
The canonical SMILES for 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile is N#CCCCCN1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile?
The InChIKey is HCNDEDWVUWPWEG-VKAVYKQESA-N. The full InChI is InChI=1S/C15H19N3O/c16-10-4-1-5-11-18-12-6-8-14(17-19)13-7-2-3-9-15(13)18/h2-3,7,9,19H,1,4-6,8,11-12H2/b17-14-.
What are the key properties of 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile?
5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile has a molecular weight of 257.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile is sourced from PubChem (CID 114337332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).