1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one

C12H14N2O4 — CID 43509796

IUPAC1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2cc([N+](=O)[O-])ccc2N1CCO
InChIInChI=1S/C12H14N2O4/c15-7-6-13-11-5-4-10(14(17)18)8-9(11)2-1-3-12(13)16/h4-5,8,15H,1-3,6-7H2
InChIKeyYWDLLFWYIWWVAR-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.26
Rot. Bonds3

About 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one

1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 43509796) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID43509796
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
SMILESO=C1CCCc2cc([N+](=O)[O-])ccc2N1CCO
InChIInChI=1S/C12H14N2O4/c15-7-6-13-11-5-4-10(14(17)18)8-9(11)2-1-3-12(13)16/h4-5,8,15H,1-3,6-7H2
InChIKeyYWDLLFWYIWWVAR-UHFFFAOYSA-N
XLogP1.26
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
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'}

Analyze 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
1-[3-(2-hydroxyethylamino)propyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 57343560
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
CID 175125991
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one (CID 43509796) is 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one is O=C1CCCc2cc([N+](=O)[O-])ccc2N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is YWDLLFWYIWWVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-7-6-13-11-5-4-10(14(17)18)8-9(11)2-1-3-12(13)16/h4-5,8,15H,1-3,6-7H2.
What are the key properties of 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 43509796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).