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

C12H12N2O5 — CID 170470352

IUPACmethyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H12N2O5/c1-18-9-6-8(4-3-5-11(15)19-2)12(13)10(7-9)14(16)17/h6-7H,5,13H2,1-2H3
InChIKeyOFOULNKMINAHJF-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.10
Rot. Bonds3

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

methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate (PubChem CID 170470352) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
PubChem CID170470352
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H12N2O5/c1-18-9-6-8(4-3-5-11(15)19-2)12(13)10(7-9)14(16)17/h6-7H,5,13H2,1-2H3
InChIKeyOFOULNKMINAHJF-UHFFFAOYSA-N
XLogP1.10
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896493
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
N-[3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-enyl]acetamide
CID 169466328

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate (CID 170470352) is methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate is COC(=O)CC#Cc1cc(OC)cc([N+](=O)[O-])c1N.
What is the InChIKey of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate?
The InChIKey is OFOULNKMINAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-9-6-8(4-3-5-11(15)19-2)12(13)10(7-9)14(16)17/h6-7H,5,13H2,1-2H3.
What are the key properties of methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate?
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate has a molecular weight of 264.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170470352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).