CID 168833907

C7H3Cl2N3O4 — CID 168833907

IUPAC—
SMILES[CH]COC(=O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H3Cl2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h1H,2H2
InChIKeyTZQKKAMLZUMVTR-UHFFFAOYSA-N
MW264.02 g/mol
LogP1.56
Rot. Bonds3

About CID 168833907

CID 168833907 (PubChem CID 168833907) has the molecular formula C7H3Cl2N3O4 and a molecular weight of 264.02 g/mol.

Molecular Properties

Compound NameCID 168833907
PubChem CID168833907
Molecular FormulaC7H3Cl2N3O4
Molecular Weight264.02 g/mol
Exact Mass262.95
IUPAC Name—
SMILES[CH]COC(=O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H3Cl2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h1H,2H2
InChIKeyTZQKKAMLZUMVTR-UHFFFAOYSA-N
XLogP1.56
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.02
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168833907?
The IUPAC name of CID 168833907 (CID 168833907) is not available.
What is the SMILES notation for CID 168833907?
The canonical SMILES for CID 168833907 is [CH]COC(=O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of CID 168833907?
The InChIKey is TZQKKAMLZUMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h1H,2H2.
What are the key properties of CID 168833907?
CID 168833907 has a molecular weight of 264.02 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168833907 is sourced from PubChem (CID 168833907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).