(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

C18H13Cl2N3O3 — CID 2726320

IUPAC(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1ccccc1
InChIInChI=1S/C18H13Cl2N3O3/c1-11-16(17(23-25-11)15-13(19)8-5-9-14(15)20)22-18(24)26-21-10-12-6-3-2-4-7-12/h2-10H,1H3,(H,22,24)
InChIKeyLPICXUPZBMUPTK-UHFFFAOYSA-N
MW390.23 g/mol
LogP5.54
Rot. Bonds4

About (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 2726320) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID2726320
Molecular FormulaC18H13Cl2N3O3
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1ccccc1
InChIInChI=1S/C18H13Cl2N3O3/c1-11-16(17(23-25-11)15-13(19)8-5-9-14(15)20)22-18(24)26-21-10-12-6-3-2-4-7-12/h2-10H,1H3,(H,22,24)
InChIKeyLPICXUPZBMUPTK-UHFFFAOYSA-N
XLogP5.54
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 2726320) is (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1ccccc1.
What is the InChIKey of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is LPICXUPZBMUPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c1-11-16(17(23-25-11)15-13(19)8-5-9-14(15)20)22-18(24)26-21-10-12-6-3-2-4-7-12/h2-10H,1H3,(H,22,24).
What are the key properties of (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
(benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 390.23 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylideneamino) N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 2726320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).