3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate

C15H15N2O6- — CID 9118651

IUPAC3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESC=CCN(CC=C)C(=O)COc1cc(C(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O6/c1-3-7-16(8-4-2)14(18)10-23-13-9-11(15(19)20)5-6-12(13)17(21)22/h3-6,9H,1-2,7-8,10H2,(H,19,20)/p-1
InChIKeyJDXCGNULHRBXSI-UHFFFAOYSA-M
MW319.29 g/mol
LogP0.54
Rot. Bonds9

About 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate

3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate (PubChem CID 9118651) has the molecular formula C15H15N2O6- and a molecular weight of 319.29 g/mol. Its IUPAC name is 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Name3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate
PubChem CID9118651
Molecular FormulaC15H15N2O6-
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate
SMILESC=CCN(CC=C)C(=O)COc1cc(C(=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O6/c1-3-7-16(8-4-2)14(18)10-23-13-9-11(15(19)20)5-6-12(13)17(21)22/h3-6,9H,1-2,7-8,10H2,(H,19,20)/p-1
InChIKeyJDXCGNULHRBXSI-UHFFFAOYSA-M
XLogP0.54
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxy-2-nitrophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765507
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
2-[(2-nitro-3-pyridinyl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 52890111
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
2-(2-nitrophenoxy)-N-phenyl-N-prop-2-enylacetamide
CID 78812401
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
4-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 43214193
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
3-(4-nitrophenyl)-3-oxo-N,N-bis(prop-2-enyl)propanamide
CID 102359684
2-(2-bromo-4-fluorophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765407

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate?
The IUPAC name of 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate (CID 9118651) is 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate.
What is the SMILES notation for 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate?
The canonical SMILES for 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate is C=CCN(CC=C)C(=O)COc1cc(C(=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate?
The InChIKey is JDXCGNULHRBXSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N2O6/c1-3-7-16(8-4-2)14(18)10-23-13-9-11(15(19)20)5-6-12(13)17(21)22/h3-6,9H,1-2,7-8,10H2,(H,19,20)/p-1.
What are the key properties of 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate?
3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate has a molecular weight of 319.29 g/mol, XLogP of 0.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-4-nitrobenzoate is sourced from PubChem (CID 9118651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).