(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid

C10H12N2O4 — CID 59964160

IUPAC(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESN#C/C=C1\CC(N)(C(=O)O)C2C1C2C(O)O
InChIInChI=1S/C10H12N2O4/c11-2-1-4-3-10(12,9(15)16)7-5(4)6(7)8(13)14/h1,5-8,13-14H,3,12H2,(H,15,16)/b4-1+
InChIKeyHCWMDMIUKPNSJU-DAFODLJHSA-N
MW224.22 g/mol
LogP-1.20
Rot. Bonds2

About (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid

(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 59964160) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID59964160
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESN#C/C=C1\CC(N)(C(=O)O)C2C1C2C(O)O
InChIInChI=1S/C10H12N2O4/c11-2-1-4-3-10(12,9(15)16)7-5(4)6(7)8(13)14/h1,5-8,13-14H,3,12H2,(H,15,16)/b4-1+
InChIKeyHCWMDMIUKPNSJU-DAFODLJHSA-N
XLogP-1.20
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid (CID 59964160) is (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid is N#C/C=C1\CC(N)(C(=O)O)C2C1C2C(O)O.
What is the InChIKey of (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is HCWMDMIUKPNSJU-DAFODLJHSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-2-1-4-3-10(12,9(15)16)7-5(4)6(7)8(13)14/h1,5-8,13-14H,3,12H2,(H,15,16)/b4-1+.
What are the key properties of (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid?
(4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-amino-4-(cyanomethylidene)-6-(dihydroxymethyl)bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 59964160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).