[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C15H16N2O7 — CID 7716570

IUPAC[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H16N2O7/c1-2-5-16-14(18)8-22-15(19)4-3-10-6-12-13(24-9-23-12)7-11(10)17(20)21/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,18)/b4-3+
InChIKeyUPOHHIQLOJMJRV-ONEGZZNKSA-N
MW336.30 g/mol
LogP1.41
Rot. Bonds7

About [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7716570) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7716570
Molecular FormulaC15H16N2O7
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCCCNC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H16N2O7/c1-2-5-16-14(18)8-22-15(19)4-3-10-6-12-13(24-9-23-12)7-11(10)17(20)21/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,18)/b4-3+
InChIKeyUPOHHIQLOJMJRV-ONEGZZNKSA-N
XLogP1.41
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654503
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653904
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716534
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 36860966
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 7716570) is [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is CCCNC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is UPOHHIQLOJMJRV-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-2-5-16-14(18)8-22-15(19)4-3-10-6-12-13(24-9-23-12)7-11(10)17(20)21/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,18)/b4-3+.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 336.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7716570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).