2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide

C14H13Cl3N4O5 — CID 14627703

IUPAC2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)NC(=O)C(Cl)(Cl)Cl)C1O
InChIInChI=1S/C14H13Cl3N4O5/c1-13(2)10(22)9(18-12(24)19-11(23)14(15,16)17)5-3-6-7(21-26-20-6)4-8(5)25-13/h3-4,9-10,22H,1-2H3,(H2,18,19,23,24)
InChIKeyYEXRPXYTDNCFMF-UHFFFAOYSA-N
MW423.64 g/mol
LogP1.99
Rot. Bonds1

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

2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide (PubChem CID 14627703) has the molecular formula C14H13Cl3N4O5 and a molecular weight of 423.64 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide
PubChem CID14627703
Molecular FormulaC14H13Cl3N4O5
Molecular Weight423.64 g/mol
Exact Mass422.00
IUPAC Name2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)NC(=O)C(Cl)(Cl)Cl)C1O
InChIInChI=1S/C14H13Cl3N4O5/c1-13(2)10(22)9(18-12(24)19-11(23)14(15,16)17)5-3-6-7(21-26-20-6)4-8(5)25-13/h3-4,9-10,22H,1-2H3,(H2,18,19,23,24)
InChIKeyYEXRPXYTDNCFMF-UHFFFAOYSA-N
XLogP1.99
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 51.99
H-Bond Donors ≤ 53
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 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide (CID 14627703) is 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide is CC1(C)Oc2cc3nonc3cc2C(NC(=O)NC(=O)C(Cl)(Cl)Cl)C1O.
What is the InChIKey of 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide?
The InChIKey is YEXRPXYTDNCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N4O5/c1-13(2)10(22)9(18-12(24)19-11(23)14(15,16)17)5-3-6-7(21-26-20-6)4-8(5)25-13/h3-4,9-10,22H,1-2H3,(H2,18,19,23,24).
What are the key properties of 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide?
2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide has a molecular weight of 423.64 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)carbamoyl]acetamide is sourced from PubChem (CID 14627703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).