methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate

C12H12N2O4 — CID 170470086

IUPACmethyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H12N2O4/c1-8-6-9(4-3-5-11(15)18-2)12(13)10(7-8)14(16)17/h6-7H,5,13H2,1-2H3
InChIKeyAQIVPJGFEOTXBU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.40
Rot. Bonds2

About methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate

methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate (PubChem CID 170470086) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
PubChem CID170470086
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H12N2O4/c1-8-6-9(4-3-5-11(15)18-2)12(13)10(7-8)14(16)17/h6-7H,5,13H2,1-2H3
InChIKeyAQIVPJGFEOTXBU-UHFFFAOYSA-N
XLogP1.40
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.40
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

methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate (CID 170470086) is methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate is COC(=O)CC#Cc1cc(C)cc([N+](=O)[O-])c1N.
What is the InChIKey of methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate?
The InChIKey is AQIVPJGFEOTXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8-6-9(4-3-5-11(15)18-2)12(13)10(7-8)14(16)17/h6-7H,5,13H2,1-2H3.
What are the key properties of methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate?
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate has a molecular weight of 248.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170470086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).