(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one

C16H18N2O5 — CID 35370633

IUPAC(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H18N2O5/c19-15(6-5-13-3-1-2-4-14(13)18(20)21)17-9-7-16(8-10-17)22-11-12-23-16/h1-6H,7-12H2/b6-5+
InChIKeyRAVHZCXGPAPSGD-AATRIKPKSA-N
MW318.33 g/mol
LogP1.97
Rot. Bonds3

About (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 35370633) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID35370633
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H18N2O5/c19-15(6-5-13-3-1-2-4-14(13)18(20)21)17-9-7-16(8-10-17)22-11-12-23-16/h1-6H,7-12H2/b6-5+
InChIKeyRAVHZCXGPAPSGD-AATRIKPKSA-N
XLogP1.97
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 35370633) is (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is RAVHZCXGPAPSGD-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-15(6-5-13-3-1-2-4-14(13)18(20)21)17-9-7-16(8-10-17)22-11-12-23-16/h1-6H,7-12H2/b6-5+.
What are the key properties of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 318.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 35370633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).