2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile

C10H6N2O3 — CID 88623280

IUPAC2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile
SMILESN#CC(C#N)=C(O)c1cccc(O)c1O
InChIInChI=1S/C10H6N2O3/c11-4-6(5-12)9(14)7-2-1-3-8(13)10(7)15/h1-3,13-15H
InChIKeyDAJHMFIOOSXHFC-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.41
Rot. Bonds1

About 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile

2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile (PubChem CID 88623280) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile
PubChem CID88623280
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile
SMILESN#CC(C#N)=C(O)c1cccc(O)c1O
InChIInChI=1S/C10H6N2O3/c11-4-6(5-12)9(14)7-2-1-3-8(13)10(7)15/h1-3,13-15H
InChIKeyDAJHMFIOOSXHFC-UHFFFAOYSA-N
XLogP1.41
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-1,2-dihydroxy-2-phenylethenyl]benzene-1,2-diol
CID 66873730
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
benzene-1,2,3-triol
CID 87074018
2,3-dihydroxy-N-methylbenzohydrazide
CID 142945868
propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
CID 139577923
ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
CID 139578049
N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
CID 114343549
N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
2,3-dihydroxybenzoyl bromide
CID 141115203
3-(1,2,2-trichloroethenyl)benzene-1,2-diol
CID 155490176
benzene-1,2,3-triol;bismuthane
CID 174447840
2,3-dihydroxy-N-methoxy-N-methylbenzamide
CID 114344880

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile?
The IUPAC name of 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile (CID 88623280) is 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile?
The canonical SMILES for 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile is N#CC(C#N)=C(O)c1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile?
The InChIKey is DAJHMFIOOSXHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c11-4-6(5-12)9(14)7-2-1-3-8(13)10(7)15/h1-3,13-15H.
What are the key properties of 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile?
2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile has a molecular weight of 202.17 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxyphenyl)-hydroxymethylidene]propanedinitrile is sourced from PubChem (CID 88623280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).