3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid

C12H14N2O4 — CID 174490927

IUPAC3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid
SMILESCN(C)C=Cc1cc(C(=O)O)ccc1C[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-13(2)6-5-9-7-10(12(15)16)3-4-11(9)8-14(17)18/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyRMIUONLXPRPGAO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.69
Rot. Bonds5

About 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid

3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid (PubChem CID 174490927) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid
PubChem CID174490927
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid
SMILESCN(C)C=Cc1cc(C(=O)O)ccc1C[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-13(2)6-5-9-7-10(12(15)16)3-4-11(9)8-14(17)18/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyRMIUONLXPRPGAO-UHFFFAOYSA-N
XLogP1.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-nitrobenzoic acid
CID 639936
3-nitro-4-pentylbenzoic acid
CID 70306199
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
3-fluoro-4-methyl-5-(nitromethyl)benzoic acid
CID 174622249
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid (CID 174490927) is 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid is CN(C)C=Cc1cc(C(=O)O)ccc1C[N+](=O)[O-].
What is the InChIKey of 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid?
The InChIKey is RMIUONLXPRPGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13(2)6-5-9-7-10(12(15)16)3-4-11(9)8-14(17)18/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid?
3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethenyl]-4-(nitromethyl)benzoic acid is sourced from PubChem (CID 174490927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).