acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C15H17N3O3 — CID 146030162

IUPACacetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESC#C.Cc1cc2c(cc1C1CC1C(=O)N=C(N)N)OCO2
InChIInChI=1S/C13H15N3O3.C2H2/c1-6-2-10-11(19-5-18-10)4-7(6)8-3-9(8)12(17)16-13(14)15;1-2/h2,4,8-9H,3,5H2,1H3,(H4,14,15,16,17);1-2H
InChIKeyBWHUTFMVBYFOGU-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.88
Rot. Bonds2

About acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 146030162) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nameacetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID146030162
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameacetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESC#C.Cc1cc2c(cc1C1CC1C(=O)N=C(N)N)OCO2
InChIInChI=1S/C13H15N3O3.C2H2/c1-6-2-10-11(19-5-18-10)4-7(6)8-3-9(8)12(17)16-13(14)15;1-2/h2,4,8-9H,3,5H2,1H3,(H4,14,15,16,17);1-2H
InChIKeyBWHUTFMVBYFOGU-UHFFFAOYSA-N
XLogP0.88
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,3-dimethyloxiran-2-yl)-6-methyl-1,3-benzodioxole
CID 116864122
6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide
CID 91117664
(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1227022
2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977573
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
CID 167856891
[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate
CID 70883333
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
CID 168602880
N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxamide
CID 115159469
(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 21234538
1-(hydroxymethyl)-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 115182186

Frequently Asked Questions

What is the IUPAC name of acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 146030162) is acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is C#C.Cc1cc2c(cc1C1CC1C(=O)N=C(N)N)OCO2.
What is the InChIKey of acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is BWHUTFMVBYFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3.C2H2/c1-6-2-10-11(19-5-18-10)4-7(6)8-3-9(8)12(17)16-13(14)15;1-2/h2,4,8-9H,3,5H2,1H3,(H4,14,15,16,17);1-2H.
What are the key properties of acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-(diaminomethylidene)-2-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146030162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).