(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C13H12N2O4 — CID 29017763

IUPAC(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCNC(=O)COc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H12N2O4/c14-7-8-15-12(16)9-19-11-4-1-10(2-5-11)3-6-13(17)18/h1-6H,8-9H2,(H,15,16)(H,17,18)/b6-3+
InChIKeySVSWHQQICDKCTC-ZZXKWVIFSA-N
MW260.25 g/mol
LogP0.80
Rot. Bonds6

About (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 29017763) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID29017763
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESN#CCNC(=O)COc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H12N2O4/c14-7-8-15-12(16)9-19-11-4-1-10(2-5-11)3-6-13(17)18/h1-6H,8-9H2,(H,15,16)(H,17,18)/b6-3+
InChIKeySVSWHQQICDKCTC-ZZXKWVIFSA-N
XLogP0.80
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76905164
N-(cyanomethyl)-2-naphthalen-2-yloxyacetamide
CID 51103110
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide
CID 78934153
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873
N-(hydroxymethyl)-2-[4-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]phenoxy]acetamide
CID 134394183
N-(cyanomethyl)-2-[4-[1-(methylamino)propyl]phenoxy]acetamide
CID 60887226

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 29017763) is (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is N#CCNC(=O)COc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is SVSWHQQICDKCTC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H12N2O4/c14-7-8-15-12(16)9-19-11-4-1-10(2-5-11)3-6-13(17)18/h1-6H,8-9H2,(H,15,16)(H,17,18)/b6-3+.
What are the key properties of (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 29017763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).