ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate

C12H12N2O4 — CID 170471625

IUPACethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O4/c1-2-18-12(15)5-3-4-9-6-7-10(13)11(8-9)14(16)17/h6-8H,2,5,13H2,1H3
InChIKeyCHBPJPMHKNRAPJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.48
Rot. Bonds3

About ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate

ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate (PubChem CID 170471625) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
PubChem CID170471625
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O4/c1-2-18-12(15)5-3-4-9-6-7-10(13)11(8-9)14(16)17/h6-8H,2,5,13H2,1H3
InChIKeyCHBPJPMHKNRAPJ-UHFFFAOYSA-N
XLogP1.48
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate (CID 170471625) is ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate?
The InChIKey is CHBPJPMHKNRAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-18-12(15)5-3-4-9-6-7-10(13)11(8-9)14(16)17/h6-8H,2,5,13H2,1H3.
What are the key properties of ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate?
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate has a molecular weight of 248.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170471625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).