1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate

C11H10Cl2N4O5 — CID 161233819

IUPAC1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)N=[N+]=[N-].ClCCCl
InChIInChI=1S/C9H6N4O5.C2H4Cl2/c1-18-9(15)5-3-2-4-6(13(16)17)7(5)8(14)11-12-10;3-1-2-4/h2-4H,1H3;1-2H2
InChIKeyUZCJGXMBPVBOAB-UHFFFAOYSA-N
MW349.13 g/mol
LogP3.30
Rot. Bonds4

About 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate

1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate (PubChem CID 161233819) has the molecular formula C11H10Cl2N4O5 and a molecular weight of 349.13 g/mol. Its IUPAC name is 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate.

Molecular Properties

Compound Name1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
PubChem CID161233819
Molecular FormulaC11H10Cl2N4O5
Molecular Weight349.13 g/mol
Exact Mass348.00
IUPAC Name1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)N=[N+]=[N-].ClCCCl
InChIInChI=1S/C9H6N4O5.C2H4Cl2/c1-18-9(15)5-3-2-4-6(13(16)17)7(5)8(14)11-12-10;3-1-2-4/h2-4H,1H3;1-2H2
InChIKeyUZCJGXMBPVBOAB-UHFFFAOYSA-N
XLogP3.30
TPSA135.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate?
The IUPAC name of 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate (CID 161233819) is 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate.
What is the SMILES notation for 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate?
The canonical SMILES for 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1C(=O)N=[N+]=[N-].ClCCCl.
What is the InChIKey of 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate?
The InChIKey is UZCJGXMBPVBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O5.C2H4Cl2/c1-18-9(15)5-3-2-4-6(13(16)17)7(5)8(14)11-12-10;3-1-2-4/h2-4H,1H3;1-2H2.
What are the key properties of 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate?
1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate has a molecular weight of 349.13 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethane;methyl 2-carbonazidoyl-3-nitrobenzoate is sourced from PubChem (CID 161233819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).