N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate

C13H10Cl3N2O5- — CID 20505617

IUPACN-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate
SMILESCOC(=O)C1COC(CN(C(=O)[O-])c2cc(Cl)c(Cl)cc2Cl)=N1
InChIInChI=1S/C13H11Cl3N2O5/c1-22-12(19)9-5-23-11(17-9)4-18(13(20)21)10-3-7(15)6(14)2-8(10)16/h2-3,9H,4-5H2,1H3,(H,20,21)/p-1
InChIKeyQDNHOBSIBXNHPU-UHFFFAOYSA-M
MW380.59 g/mol
LogP1.77
Rot. Bonds4

About N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate

N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate (PubChem CID 20505617) has the molecular formula C13H10Cl3N2O5- and a molecular weight of 380.59 g/mol. Its IUPAC name is N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate.

Molecular Properties

Compound NameN-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate
PubChem CID20505617
Molecular FormulaC13H10Cl3N2O5-
Molecular Weight380.59 g/mol
Exact Mass378.97
IUPAC NameN-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate
SMILESCOC(=O)C1COC(CN(C(=O)[O-])c2cc(Cl)c(Cl)cc2Cl)=N1
InChIInChI=1S/C13H11Cl3N2O5/c1-22-12(19)9-5-23-11(17-9)4-18(13(20)21)10-3-7(15)6(14)2-8(10)16/h2-3,9H,4-5H2,1H3,(H,20,21)/p-1
InChIKeyQDNHOBSIBXNHPU-UHFFFAOYSA-M
XLogP1.77
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate?
The IUPAC name of N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate (CID 20505617) is N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate.
What is the SMILES notation for N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate?
The canonical SMILES for N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate is COC(=O)C1COC(CN(C(=O)[O-])c2cc(Cl)c(Cl)cc2Cl)=N1.
What is the InChIKey of N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate?
The InChIKey is QDNHOBSIBXNHPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11Cl3N2O5/c1-22-12(19)9-5-23-11(17-9)4-18(13(20)21)10-3-7(15)6(14)2-8(10)16/h2-3,9H,4-5H2,1H3,(H,20,21)/p-1.
What are the key properties of N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate?
N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate has a molecular weight of 380.59 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]-N-(2,4,5-trichlorophenyl)carbamate is sourced from PubChem (CID 20505617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).