N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride

C17H13Cl2N3O — CID 174096408

IUPACN-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride
SMILESC=NC/C(Cl)=N/C(=NCCl)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C17H13Cl2N3O/c1-20-9-16(19)22-17(21-10-18)11-6-7-15-13(8-11)12-4-2-3-5-14(12)23-15/h2-8H,1,9-10H2/b21-17?,22-16-
InChIKeyFQDLQGHUKYKMEV-BXPPVCDFSA-N
MW346.22 g/mol
LogP4.87
Rot. Bonds4

About N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride

N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride (PubChem CID 174096408) has the molecular formula C17H13Cl2N3O and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride.

Molecular Properties

Compound NameN-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride
PubChem CID174096408
Molecular FormulaC17H13Cl2N3O
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride
SMILESC=NC/C(Cl)=N/C(=NCCl)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C17H13Cl2N3O/c1-20-9-16(19)22-17(21-10-18)11-6-7-15-13(8-11)12-4-2-3-5-14(12)23-15/h2-8H,1,9-10H2/b21-17?,22-16-
InChIKeyFQDLQGHUKYKMEV-BXPPVCDFSA-N
XLogP4.87
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-methylidenedibenzofuran-2-carboximidamide;chloromethane
CID 142505018
(Z)-N-(chloromethyl)-1-dibenzofuran-2-yl-1-[1-(methylideneamino)naphthalen-2-yl]methanimine
CID 145442379
N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride
CID 174096347
2-prop-1-en-2-yldibenzofuran
CID 142504770
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763
methyl dibenzofuran-2-carboxylate
CID 3702628
N-[(Z)-but-2-en-2-yl]-1-dibenzofuran-2-ylpropan-1-imine
CID 170239405
dibenzofuran-2-carboximidamide;hydrochloride
CID 156828195
1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
dibenzofuran-2-yl(phenyl)methanimine
CID 167230325
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
1-dibenzofuran-2-yl-3-methylbutan-1-one
CID 43160223

Frequently Asked Questions

What is the IUPAC name of N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride?
The IUPAC name of N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride (CID 174096408) is N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride.
What is the SMILES notation for N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride?
The canonical SMILES for N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride is C=NC/C(Cl)=N/C(=NCCl)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride?
The InChIKey is FQDLQGHUKYKMEV-BXPPVCDFSA-N. The full InChI is InChI=1S/C17H13Cl2N3O/c1-20-9-16(19)22-17(21-10-18)11-6-7-15-13(8-11)12-4-2-3-5-14(12)23-15/h2-8H,1,9-10H2/b21-17?,22-16-.
What are the key properties of N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride?
N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride has a molecular weight of 346.22 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(chloromethyl)-C-dibenzofuran-2-ylcarbonimidoyl]-2-(methylideneamino)ethanimidoyl chloride is sourced from PubChem (CID 174096408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).