[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C15H17N3O5 — CID 7990123

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H17N3O5/c1-3-7-17(8-4-2)14(19)10-23-15(20)12-9-11(18(21)22)5-6-13(12)16/h3-6,9H,1-2,7-8,10,16H2
InChIKeyBIPNGEGMRCQXHE-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.53
Rot. Bonds8

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990123) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990123
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H17N3O5/c1-3-7-17(8-4-2)14(19)10-23-15(20)12-9-11(18(21)22)5-6-13(12)16/h3-6,9H,1-2,7-8,10,16H2
InChIKeyBIPNGEGMRCQXHE-UHFFFAOYSA-N
XLogP1.53
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-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-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990337
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990123) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is C=CCN(CC=C)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is BIPNGEGMRCQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-3-7-17(8-4-2)14(19)10-23-15(20)12-9-11(18(21)22)5-6-13(12)16/h3-6,9H,1-2,7-8,10,16H2.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 319.32 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).