(9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate

C17H13ClN2O4 — CID 12789536

IUPAC(9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate
SMILESO=C(OC1Cn2c(=O)[nH]c3cccc(c32)C1O)c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O4/c18-10-4-1-3-9(7-10)16(22)24-13-8-20-14-11(15(13)21)5-2-6-12(14)19-17(20)23/h1-7,13,15,21H,8H2,(H,19,23)
InChIKeyYZKQWTDWLUSNSV-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.26
Rot. Bonds2

About (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate

(9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate (PubChem CID 12789536) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate
PubChem CID12789536
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name(9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate
SMILESO=C(OC1Cn2c(=O)[nH]c3cccc(c32)C1O)c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O4/c18-10-4-1-3-9(7-10)16(22)24-13-8-20-14-11(15(13)21)5-2-6-12(14)19-17(20)23/h1-7,13,15,21H,8H2,(H,19,23)
InChIKeyYZKQWTDWLUSNSV-UHFFFAOYSA-N
XLogP2.26
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
(2-methylcyclopropyl)methyl 3-chlorobenzoate
CID 86890031
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
9,10-dimethyl-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;ethane
CID 144649188
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
(3-oxo-5-phenyl-4H-1,4-thiazin-2-yl) 3-chlorobenzoate
CID 139806442

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate?
The IUPAC name of (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate (CID 12789536) is (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate.
What is the SMILES notation for (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate?
The canonical SMILES for (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate is O=C(OC1Cn2c(=O)[nH]c3cccc(c32)C1O)c1cccc(Cl)c1.
What is the InChIKey of (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate?
The InChIKey is YZKQWTDWLUSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-10-4-1-3-9(7-10)16(22)24-13-8-20-14-11(15(13)21)5-2-6-12(14)19-17(20)23/h1-7,13,15,21H,8H2,(H,19,23).
What are the key properties of (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate?
(9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate has a molecular weight of 344.75 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl) 3-chlorobenzoate is sourced from PubChem (CID 12789536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).