ethyl 4-(but-3-enylamino)-3-nitrobenzoate

C13H16N2O4 — CID 90930827

IUPACethyl 4-(but-3-enylamino)-3-nitrobenzoate
SMILESC=CCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-3-5-8-14-11-7-6-10(13(16)19-4-2)9-12(11)15(17)18/h3,6-7,9,14H,1,4-5,8H2,2H3
InChIKeyBUKIIDPPZSXDLR-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.76
Rot. Bonds7

About ethyl 4-(but-3-enylamino)-3-nitrobenzoate

ethyl 4-(but-3-enylamino)-3-nitrobenzoate (PubChem CID 90930827) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 4-(but-3-enylamino)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(but-3-enylamino)-3-nitrobenzoate
PubChem CID90930827
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 4-(but-3-enylamino)-3-nitrobenzoate
SMILESC=CCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-3-5-8-14-11-7-6-10(13(16)19-4-2)9-12(11)15(17)18/h3,6-7,9,14H,1,4-5,8H2,2H3
InChIKeyBUKIIDPPZSXDLR-UHFFFAOYSA-N
XLogP2.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl 4-(but-3-enylamino)-3-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

ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(but-3-enylamino)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(but-3-enylamino)-3-nitrobenzoate (CID 90930827) is ethyl 4-(but-3-enylamino)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(but-3-enylamino)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(but-3-enylamino)-3-nitrobenzoate is C=CCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(but-3-enylamino)-3-nitrobenzoate?
The InChIKey is BUKIIDPPZSXDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-5-8-14-11-7-6-10(13(16)19-4-2)9-12(11)15(17)18/h3,6-7,9,14H,1,4-5,8H2,2H3.
What are the key properties of ethyl 4-(but-3-enylamino)-3-nitrobenzoate?
ethyl 4-(but-3-enylamino)-3-nitrobenzoate has a molecular weight of 264.28 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(but-3-enylamino)-3-nitrobenzoate is sourced from PubChem (CID 90930827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).