ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate

C15H18N2O5 — CID 10902846

IUPACethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H18N2O5/c1-2-22-15(19)10-14(18)16-8-4-3-5-11-6-7-12(17(20)21)9-13(11)16/h6-7,9H,2-5,8,10H2,1H3
InChIKeyKXZLCHLFHLYMPC-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.22
Rot. Bonds4

About ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate

ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate (PubChem CID 10902846) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
PubChem CID10902846
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H18N2O5/c1-2-22-15(19)10-14(18)16-8-4-3-5-11-6-7-12(17(20)21)9-13(11)16/h6-7,9H,2-5,8,10H2,1H3
InChIKeyKXZLCHLFHLYMPC-UHFFFAOYSA-N
XLogP2.22
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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ethyl 2-methyl-3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropanoate
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1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
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methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
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2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride
CID 87841343
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 84587168
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate (CID 10902846) is ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate is CCOC(=O)CC(=O)N1CCCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate?
The InChIKey is KXZLCHLFHLYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-22-15(19)10-14(18)16-8-4-3-5-11-6-7-12(17(20)21)9-13(11)16/h6-7,9H,2-5,8,10H2,1H3.
What are the key properties of ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate?
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate has a molecular weight of 306.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 10902846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).