1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one

C15H14N2O4 — CID 70200057

IUPAC1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one
SMILESCC(=O)N1CCCC(=O)C2=C1Cc1cccc([N+](=O)[O-])c12
InChIInChI=1S/C15H14N2O4/c1-9(18)16-7-3-6-13(19)15-12(16)8-10-4-2-5-11(14(10)15)17(20)21/h2,4-5H,3,6-8H2,1H3
InChIKeyAQTPBKMEGMCTMI-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.07
Rot. Bonds1

About 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one

1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one (PubChem CID 70200057) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one.

Molecular Properties

Compound Name1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one
PubChem CID70200057
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one
SMILESCC(=O)N1CCCC(=O)C2=C1Cc1cccc([N+](=O)[O-])c12
InChIInChI=1S/C15H14N2O4/c1-9(18)16-7-3-6-13(19)15-12(16)8-10-4-2-5-11(14(10)15)17(20)21/h2,4-5H,3,6-8H2,1H3
InChIKeyAQTPBKMEGMCTMI-UHFFFAOYSA-N
XLogP2.07
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.07
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

7-nitro-2,3-dihydroinden-1-one
CID 45072698
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 70797782
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
CID 70940122
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 891210
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
CID 7517558
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 31287635
2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid
CID 4313762
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
3-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 115932561

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one?
The IUPAC name of 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one (CID 70200057) is 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one.
What is the SMILES notation for 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one?
The canonical SMILES for 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one is CC(=O)N1CCCC(=O)C2=C1Cc1cccc([N+](=O)[O-])c12.
What is the InChIKey of 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one?
The InChIKey is AQTPBKMEGMCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9(18)16-7-3-6-13(19)15-12(16)8-10-4-2-5-11(14(10)15)17(20)21/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one?
1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one has a molecular weight of 286.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-nitro-2,3,4,10-tetrahydroindeno[2,1-b]azepin-5-one is sourced from PubChem (CID 70200057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).