1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide

C15H13N3O4 — CID 42648405

IUPAC1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(C(=O)C2C(C#N)C2(C#N)C(N)=O)c1OC
InChIInChI=1S/C15H13N3O4/c1-21-10-5-3-4-8(13(10)22-2)12(19)11-9(6-16)15(11,7-17)14(18)20/h3-5,9,11H,1-2H3,(H2,18,20)
InChIKeyIYRFCGPNNVAWLB-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.65
Rot. Bonds5

About 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide

1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide (PubChem CID 42648405) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide
PubChem CID42648405
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(C(=O)C2C(C#N)C2(C#N)C(N)=O)c1OC
InChIInChI=1S/C15H13N3O4/c1-21-10-5-3-4-8(13(10)22-2)12(19)11-9(6-16)15(11,7-17)14(18)20/h3-5,9,11H,1-2H3,(H2,18,20)
InChIKeyIYRFCGPNNVAWLB-UHFFFAOYSA-N
XLogP0.65
TPSA126.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,3R)-1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide
CID 51689120
2,3-dimethoxybenzamide;hydrate
CID 141005510
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
cyclohexyl-(2,3-dimethoxyphenyl)methanone
CID 105076806
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
3-(2,3-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352702
(2,3-dimethoxyphenyl)-dimethoxyphosphorylmethanone
CID 86047213
N-(2-amino-2-methylpropyl)-2,3-dimethoxybenzamide;hydrochloride
CID 119630210
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
(2,3-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 105078663

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide?
The IUPAC name of 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide (CID 42648405) is 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide is COc1cccc(C(=O)C2C(C#N)C2(C#N)C(N)=O)c1OC.
What is the InChIKey of 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide?
The InChIKey is IYRFCGPNNVAWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-21-10-5-3-4-8(13(10)22-2)12(19)11-9(6-16)15(11,7-17)14(18)20/h3-5,9,11H,1-2H3,(H2,18,20).
What are the key properties of 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide?
1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide has a molecular weight of 299.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 42648405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).