methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate

C12H12N2O4 — CID 143544575

IUPACmethyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C#CN(C)C
InChIInChI=1S/C12H12N2O4/c1-13(2)8-7-9-10(12(15)18-3)5-4-6-11(9)14(16)17/h4-6H,1-3H3
InChIKeyGNAMKESIIQLQTF-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.25
Rot. Bonds2

About methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate

methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate (PubChem CID 143544575) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate
PubChem CID143544575
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C#CN(C)C
InChIInChI=1S/C12H12N2O4/c1-13(2)8-7-9-10(12(15)18-3)5-4-6-11(9)14(16)17/h4-6H,1-3H3
InChIKeyGNAMKESIIQLQTF-UHFFFAOYSA-N
XLogP1.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', '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

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methyl 2-benzoyl-3-nitrobenzoate
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fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
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methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
CID 101078520
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
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methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate (CID 143544575) is methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C#CN(C)C.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate?
The InChIKey is GNAMKESIIQLQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13(2)8-7-9-10(12(15)18-3)5-4-6-11(9)14(16)17/h4-6H,1-3H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate?
methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate has a molecular weight of 248.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate is sourced from PubChem (CID 143544575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).