(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid

C17H13Cl2N5O4 — CID 68949609

IUPAC(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid
SMILESCCOc1ccc(N(C(=O)O)c2c3c(Cl)c(Cl)n(O)c3nc3ccnn23)cc1
InChIInChI=1S/C17H13Cl2N5O4/c1-2-28-10-5-3-9(4-6-10)22(17(25)26)16-12-13(18)14(19)24(27)15(12)21-11-7-8-20-23(11)16/h3-8,27H,2H2,1H3,(H,25,26)
InChIKeyYEEZTASUJIOZCT-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.44
Rot. Bonds4

About (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid

(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid (PubChem CID 68949609) has the molecular formula C17H13Cl2N5O4 and a molecular weight of 422.23 g/mol. Its IUPAC name is (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid.

Molecular Properties

Compound Name(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid
PubChem CID68949609
Molecular FormulaC17H13Cl2N5O4
Molecular Weight422.23 g/mol
Exact Mass421.03
IUPAC Name(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid
SMILESCCOc1ccc(N(C(=O)O)c2c3c(Cl)c(Cl)n(O)c3nc3ccnn23)cc1
InChIInChI=1S/C17H13Cl2N5O4/c1-2-28-10-5-3-9(4-6-10)22(17(25)26)16-12-13(18)14(19)24(27)15(12)21-11-7-8-20-23(11)16/h3-8,27H,2H2,1H3,(H,25,26)
InChIKeyYEEZTASUJIOZCT-UHFFFAOYSA-N
XLogP4.44
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid?
The IUPAC name of (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid (CID 68949609) is (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid.
What is the SMILES notation for (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid?
The canonical SMILES for (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid is CCOc1ccc(N(C(=O)O)c2c3c(Cl)c(Cl)n(O)c3nc3ccnn23)cc1.
What is the InChIKey of (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid?
The InChIKey is YEEZTASUJIOZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O4/c1-2-28-10-5-3-9(4-6-10)22(17(25)26)16-12-13(18)14(19)24(27)15(12)21-11-7-8-20-23(11)16/h3-8,27H,2H2,1H3,(H,25,26).
What are the key properties of (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid?
(4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid has a molecular weight of 422.23 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-6-hydroxy-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-yl)-(4-ethoxyphenyl)carbamic acid is sourced from PubChem (CID 68949609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).