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

C14H16N2O4 — CID 62039969

IUPAC7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(=O)CN1C(=O)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O4/c1-2-12(17)9-15-13-7-6-11(16(19)20)8-10(13)4-3-5-14(15)18/h6-8H,2-5,9H2,1H3
InChIKeyDEOIIANZTMLWTE-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.24
Rot. Bonds4

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

7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 62039969) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID62039969
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCC(=O)CN1C(=O)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O4/c1-2-12(17)9-15-13-7-6-11(16(19)20)8-10(13)4-3-5-14(15)18/h6-8H,2-5,9H2,1H3
InChIKeyDEOIIANZTMLWTE-UHFFFAOYSA-N
XLogP2.24
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642
2-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-ethylacetamide
CID 43446649
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
CID 165350864
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 62039969) is 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one is CCC(=O)CN1C(=O)CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is DEOIIANZTMLWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-12(17)9-15-13-7-6-11(16(19)20)8-10(13)4-3-5-14(15)18/h6-8H,2-5,9H2,1H3.
What are the key properties of 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one?
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 276.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 62039969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).