2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile

C10H5N3O4 — CID 3856780

IUPAC2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H
InChIKeyKUXOYSZHUFZKHN-UHFFFAOYSA-N
MW231.17 g/mol
LogP1.44
Rot. Bonds2

About 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile

2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile (PubChem CID 3856780) has the molecular formula C10H5N3O4 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile
PubChem CID3856780
Molecular FormulaC10H5N3O4
Molecular Weight231.17 g/mol
Exact Mass231.03
IUPAC Name2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H
InChIKeyKUXOYSZHUFZKHN-UHFFFAOYSA-N
XLogP1.44
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

Entacapone
CID 5281081
Nitecapone
CID 5464105
Benzonitrile, 3,4-dihydroxy-5-nitro-
CID 5748958
AG 126
CID 2046
Entacapone acid
CID 23189849
3-(3,4-Dihydroxy-5-nitrophenyl)-2-(piperidin-1-ylcarbonyl)prop-2-ennitrile, (2E)-
CID 44592489
(Z)-Entacapone
CID 21864625
4-Methyl-5-nitrocatechol
CID 4660280
4-Hydroxy-3-nitrobenzonitrile
CID 76758
4-(3,4-Dihydroxy-5-nitro-phenyl)-3-methyl-but-3-en-2-one
CID 18990348
5-(Hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
3-(3,4-Dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 21459105

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile (CID 3856780) is 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile?
The InChIKey is KUXOYSZHUFZKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H.
What are the key properties of 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile?
2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile has a molecular weight of 231.17 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile is sourced from PubChem (CID 3856780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).