methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate

C12H14N2O3 — CID 88954405

IUPACmethyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate
SMILESCOC(=O)c1cccc(N=O)c1/C=C/N(C)C
InChIInChI=1S/C12H14N2O3/c1-14(2)8-7-9-10(12(15)17-3)5-4-6-11(9)13-16/h4-8H,1-3H3/b8-7+
InChIKeyZTYAVOQABZUTCM-BQYQJAHWSA-N
MW234.25 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate

methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate (PubChem CID 88954405) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate
PubChem CID88954405
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate
SMILESCOC(=O)c1cccc(N=O)c1/C=C/N(C)C
InChIInChI=1S/C12H14N2O3/c1-14(2)8-7-9-10(12(15)17-3)5-4-6-11(9)13-16/h4-8H,1-3H3/b8-7+
InChIKeyZTYAVOQABZUTCM-BQYQJAHWSA-N
XLogP2.40
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate
CID 142678994
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-acetyl-2-ethenylbenzoate
CID 162146545
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 3-bromo-2-[(phenylhydrazinylidene)methyl]benzoate
CID 169384174
methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
CID 135613003
methyl 2-formyl-3-propoxybenzoate
CID 170129671
methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
CID 91532538
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate?
The IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate (CID 88954405) is methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate.
What is the SMILES notation for methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate?
The canonical SMILES for methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate is COC(=O)c1cccc(N=O)c1/C=C/N(C)C.
What is the InChIKey of methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate?
The InChIKey is ZTYAVOQABZUTCM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(2)8-7-9-10(12(15)17-3)5-4-6-11(9)13-16/h4-8H,1-3H3/b8-7+.
What are the key properties of methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate?
methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate has a molecular weight of 234.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(dimethylamino)ethenyl]-3-nitrosobenzoate is sourced from PubChem (CID 88954405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).