(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid

C13H15NO4 — CID 82581363

IUPAC(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid
SMILESCN(C)c1cccc(/C=C(\CC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-14(2)11-5-3-4-9(7-11)6-10(13(17)18)8-12(15)16/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)/b10-6+
InChIKeyOVHAWQKBTKIAIV-UXBLZVDNSA-N
MW249.27 g/mol
LogP1.70
Rot. Bonds5

About (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid

(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid (PubChem CID 82581363) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid.

Molecular Properties

Compound Name(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid
PubChem CID82581363
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid
SMILESCN(C)c1cccc(/C=C(\CC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-14(2)11-5-3-4-9(7-11)6-10(13(17)18)8-12(15)16/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)/b10-6+
InChIKeyOVHAWQKBTKIAIV-UXBLZVDNSA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
N-[3-[3-(dimethylamino)phenyl]prop-2-enyl]acetamide
CID 169465474
2-[(4-hydroxyphenyl)methylidene]butanedioic acid
CID 139765873
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
(2E)-2-(pyridin-4-ylmethylidene)butanedioic acid
CID 82158378
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
N-[[3-(dimethylamino)phenyl]methylidene]hydroxylamine
CID 71440987
2-[4-[2-[3-(dimethylamino)phenyl]ethyl]phenyl]acetohydrazide
CID 44539467
(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
CID 82160259
2-[4-[3-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226081

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid?
The IUPAC name of (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid (CID 82581363) is (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid.
What is the SMILES notation for (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid?
The canonical SMILES for (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid is CN(C)c1cccc(/C=C(\CC(=O)O)C(=O)O)c1.
What is the InChIKey of (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid?
The InChIKey is OVHAWQKBTKIAIV-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(2)11-5-3-4-9(7-11)6-10(13(17)18)8-12(15)16/h3-7H,8H2,1-2H3,(H,15,16)(H,17,18)/b10-6+.
What are the key properties of (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid?
(2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid has a molecular weight of 249.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(dimethylamino)phenyl]methylidene]butanedioic acid is sourced from PubChem (CID 82581363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).