N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide

C11H9N3O3 — CID 114343820

IUPACN,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
SMILESN#CCN(CC#N)C(=O)c1cccc(O)c1O
InChIInChI=1S/C11H9N3O3/c12-4-6-14(7-5-13)11(17)8-2-1-3-9(15)10(8)16/h1-3,15-16H,6-7H2
InChIKeyAWTZOYJMLKRRSB-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.59
Rot. Bonds3

About N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide

N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide (PubChem CID 114343820) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
PubChem CID114343820
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC NameN,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
SMILESN#CCN(CC#N)C(=O)c1cccc(O)c1O
InChIInChI=1S/C11H9N3O3/c12-4-6-14(7-5-13)11(17)8-2-1-3-9(15)10(8)16/h1-3,15-16H,6-7H2
InChIKeyAWTZOYJMLKRRSB-UHFFFAOYSA-N
XLogP0.59
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
N,N-bis(cyanomethyl)-2-iodobenzamide
CID 615773
3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
CID 114343549
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
N,N-bis(cyclopropylmethyl)-2,3-dihydroxybenzamide
CID 114344418
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
N,N-bis(cyanomethyl)-1H-indole-4-carboxamide
CID 43582545
2-amino-N,N-bis(cyanomethyl)pyridine-3-carboxamide
CID 62152670
[2-[bis(cyanomethyl)carbamoyl]phenyl] acetate
CID 3362935
N-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroxybenzamide
CID 102993947
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide (CID 114343820) is N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide is N#CCN(CC#N)C(=O)c1cccc(O)c1O.
What is the InChIKey of N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide?
The InChIKey is AWTZOYJMLKRRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-4-6-14(7-5-13)11(17)8-2-1-3-9(15)10(8)16/h1-3,15-16H,6-7H2.
What are the key properties of N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide?
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide has a molecular weight of 231.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114343820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).