ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate

C12H14N2O4 — CID 170796488

IUPACethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14N2O4/c1-2-18-12(15)5-3-4-9-8-10(14(16)17)6-7-11(9)13/h3-4,6-8H,2,5,13H2,1H3
InChIKeyIYOTXRKVEJJNSE-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.14
Rot. Bonds5

About ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate

ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate (PubChem CID 170796488) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
PubChem CID170796488
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14N2O4/c1-2-18-12(15)5-3-4-9-8-10(14(16)17)6-7-11(9)13/h3-4,6-8H,2,5,13H2,1H3
InChIKeyIYOTXRKVEJJNSE-UHFFFAOYSA-N
XLogP2.14
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
CID 170796762
ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
CID 170796100
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
ethyl 4-(5-fluoro-2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170796810
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate (CID 170796488) is ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate is CCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate?
The InChIKey is IYOTXRKVEJJNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(15)5-3-4-9-8-10(14(16)17)6-7-11(9)13/h3-4,6-8H,2,5,13H2,1H3.
What are the key properties of ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate?
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate has a molecular weight of 250.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170796488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).