(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H12ClN3O3 — CID 134984731

IUPAC(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2C(Cl)=C[C@H](N=[N+]=[N-])C(O)[C@@H]2O1
InChIInChI=1S/C9H12ClN3O3/c1-9(2)15-7-4(10)3-5(12-13-11)6(14)8(7)16-9/h3,5-8,14H,1-2H3/t5-,6?,7+,8-/m0/s1
InChIKeyGVJMONFZRKSIRM-GXZQIQRVSA-N
MW245.67 g/mol
LogP1.68
Rot. Bonds1

About (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 134984731) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID134984731
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Name(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@@H]2C(Cl)=C[C@H](N=[N+]=[N-])C(O)[C@@H]2O1
InChIInChI=1S/C9H12ClN3O3/c1-9(2)15-7-4(10)3-5(12-13-11)6(14)8(7)16-9/h3,5-8,14H,1-2H3/t5-,6?,7+,8-/m0/s1
InChIKeyGVJMONFZRKSIRM-GXZQIQRVSA-N
XLogP1.68
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 134984731) is (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@@H]2C(Cl)=C[C@H](N=[N+]=[N-])C(O)[C@@H]2O1.
What is the InChIKey of (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is GVJMONFZRKSIRM-GXZQIQRVSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-9(2)15-7-4(10)3-5(12-13-11)6(14)8(7)16-9/h3,5-8,14H,1-2H3/t5-,6?,7+,8-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 245.67 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 134984731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).