1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea

C14H10Cl2N4O3 — CID 76852124

IUPAC1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea
SMILESNC(=O)N(/N=C/c1ccc2c(c1)OCO2)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H10Cl2N4O3/c15-12-4-9(5-13(16)19-12)20(14(17)21)18-6-8-1-2-10-11(3-8)23-7-22-10/h1-6H,7H2,(H2,17,21)/b18-6+
InChIKeyDICIHGVVGWXTLN-NGYBGAFCSA-N
MW353.17 g/mol
LogP3.04
Rot. Bonds3

About 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea

1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea (PubChem CID 76852124) has the molecular formula C14H10Cl2N4O3 and a molecular weight of 353.17 g/mol. Its IUPAC name is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea
PubChem CID76852124
Molecular FormulaC14H10Cl2N4O3
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea
SMILESNC(=O)N(/N=C/c1ccc2c(c1)OCO2)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H10Cl2N4O3/c15-12-4-9(5-13(16)19-12)20(14(17)21)18-6-8-1-2-10-11(3-8)23-7-22-10/h1-6H,7H2,(H2,17,21)/b18-6+
InChIKeyDICIHGVVGWXTLN-NGYBGAFCSA-N
XLogP3.04
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
CID 51427314
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5409751
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6850962
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
1-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)methanimine
CID 6611674

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea?
The IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea (CID 76852124) is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea?
The canonical SMILES for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea is NC(=O)N(/N=C/c1ccc2c(c1)OCO2)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea?
The InChIKey is DICIHGVVGWXTLN-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H10Cl2N4O3/c15-12-4-9(5-13(16)19-12)20(14(17)21)18-6-8-1-2-10-11(3-8)23-7-22-10/h1-6H,7H2,(H2,17,21)/b18-6+.
What are the key properties of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea?
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea has a molecular weight of 353.17 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 76852124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).