1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one

C14H19N3O3 — CID 61388078

IUPAC1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCNCCN1C(=O)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N3O3/c1-2-15-8-9-16-13-7-6-12(17(19)20)10-11(13)4-3-5-14(16)18/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyANTAGHPWWIDFIU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.87
Rot. Bonds5

About 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one

1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 61388078) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID61388078
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCNCCN1C(=O)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N3O3/c1-2-15-8-9-16-13-7-6-12(17(19)20)10-11(13)4-3-5-14(16)18/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyANTAGHPWWIDFIU-UHFFFAOYSA-N
XLogP1.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
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
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
CID 175125991
1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
CID 133459327
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
1-[2-(ethylamino)ethyl]-5-[2-(methylamino)ethyl]-3H-indol-2-one
CID 115206096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one (CID 61388078) is 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one is CCNCCN1C(=O)CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ANTAGHPWWIDFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-15-8-9-16-13-7-6-12(17(19)20)10-11(13)4-3-5-14(16)18/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one?
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 61388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).