CID 177400193

C18H12Cl2N3O2 — CID 177400193

IUPAC—
SMILESO=[N+]([O-])c1cc(Cl)cc(Cl)c1[N]N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12Cl2N3O2/c19-13-11-16(20)18(17(12-13)23(24)25)21-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H
InChIKeyINYJVSSHLMNIGU-UHFFFAOYSA-N
MW373.22 g/mol
LogP5.89
Rot. Bonds5

About CID 177400193

CID 177400193 (PubChem CID 177400193) has the molecular formula C18H12Cl2N3O2 and a molecular weight of 373.22 g/mol.

Molecular Properties

Compound NameCID 177400193
PubChem CID177400193
Molecular FormulaC18H12Cl2N3O2
Molecular Weight373.22 g/mol
Exact Mass372.03
IUPAC Name—
SMILESO=[N+]([O-])c1cc(Cl)cc(Cl)c1[N]N(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12Cl2N3O2/c19-13-11-16(20)18(17(12-13)23(24)25)21-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H
InChIKeyINYJVSSHLMNIGU-UHFFFAOYSA-N
XLogP5.89
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.22
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 177400193?
The IUPAC name of CID 177400193 (CID 177400193) is not available.
What is the SMILES notation for CID 177400193?
The canonical SMILES for CID 177400193 is O=[N+]([O-])c1cc(Cl)cc(Cl)c1[N]N(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 177400193?
The InChIKey is INYJVSSHLMNIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N3O2/c19-13-11-16(20)18(17(12-13)23(24)25)21-22(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H.
What are the key properties of CID 177400193?
CID 177400193 has a molecular weight of 373.22 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177400193 is sourced from PubChem (CID 177400193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).