2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate

C14H16ClN3O5 — CID 14627717

IUPAC2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)OCCCl)C1O
InChIInChI=1S/C14H16ClN3O5/c1-14(2)12(19)11(16-13(20)21-4-3-15)7-5-8-9(18-23-17-8)6-10(7)22-14/h5-6,11-12,19H,3-4H2,1-2H3,(H,16,20)
InChIKeyYUKSSPCRNQCWMN-UHFFFAOYSA-N
MW341.75 g/mol
LogP1.76
Rot. Bonds3

About 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate

2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate (PubChem CID 14627717) has the molecular formula C14H16ClN3O5 and a molecular weight of 341.75 g/mol. Its IUPAC name is 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate
PubChem CID14627717
Molecular FormulaC14H16ClN3O5
Molecular Weight341.75 g/mol
Exact Mass341.08
IUPAC Name2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)OCCCl)C1O
InChIInChI=1S/C14H16ClN3O5/c1-14(2)12(19)11(16-13(20)21-4-3-15)7-5-8-9(18-23-17-8)6-10(7)22-14/h5-6,11-12,19H,3-4H2,1-2H3,(H,16,20)
InChIKeyYUKSSPCRNQCWMN-UHFFFAOYSA-N
XLogP1.76
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate?
The IUPAC name of 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate (CID 14627717) is 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate?
The canonical SMILES for 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate is CC1(C)Oc2cc3nonc3cc2C(NC(=O)OCCCl)C1O.
What is the InChIKey of 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate?
The InChIKey is YUKSSPCRNQCWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O5/c1-14(2)12(19)11(16-13(20)21-4-3-15)7-5-8-9(18-23-17-8)6-10(7)22-14/h5-6,11-12,19H,3-4H2,1-2H3,(H,16,20).
What are the key properties of 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate?
2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate has a molecular weight of 341.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamate is sourced from PubChem (CID 14627717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).