(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate

C19H20ClN3O3 — CID 9271309

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H20ClN3O3/c20-19-8-12-5-13(9-19)7-18(6-12,10-19)17(25)26-11-23-16(24)14-3-1-2-4-15(14)21-22-23/h1-4,12-13H,5-11H2/t12-,13+,18?,19?
InChIKeyTYINTZFADFSLRQ-NFAYLAGKSA-N
MW373.84 g/mol
LogP2.87
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 9271309) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID9271309
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C19H20ClN3O3/c20-19-8-12-5-13(9-19)7-18(6-12,10-19)17(25)26-11-23-16(24)14-3-1-2-4-15(14)21-22-23/h1-4,12-13H,5-11H2/t12-,13+,18?,19?
InChIKeyTYINTZFADFSLRQ-NFAYLAGKSA-N
XLogP2.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate (CID 9271309) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(OCn1nnc2ccccc2c1=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is TYINTZFADFSLRQ-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-19-8-12-5-13(9-19)7-18(6-12,10-19)17(25)26-11-23-16(24)14-3-1-2-4-15(14)21-22-23/h1-4,12-13H,5-11H2/t12-,13+,18?,19?.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 9271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).