CID 161054765

C7H4ClKNO4 — CID 161054765

IUPAC—
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Cl.[K]
InChIInChI=1S/C7H4ClNO4.K/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;/h1-3H,(H,10,11);
InChIKeyUCPGYPNICOBKTQ-UHFFFAOYSA-N
MW240.66 g/mol
LogP1.57
Rot. Bonds2

About CID 161054765

CID 161054765 (PubChem CID 161054765) has the molecular formula C7H4ClKNO4 and a molecular weight of 240.66 g/mol.

Molecular Properties

Compound NameCID 161054765
PubChem CID161054765
Molecular FormulaC7H4ClKNO4
Molecular Weight240.66 g/mol
Exact Mass239.95
IUPAC Name—
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Cl.[K]
InChIInChI=1S/C7H4ClNO4.K/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;/h1-3H,(H,10,11);
InChIKeyUCPGYPNICOBKTQ-UHFFFAOYSA-N
XLogP1.57
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.66
LogP ≤ 51.57
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 161054765?
The IUPAC name of CID 161054765 (CID 161054765) is not available.
What is the SMILES notation for CID 161054765?
The canonical SMILES for CID 161054765 is O=C(O)c1cc([N+](=O)[O-])ccc1Cl.[K].
What is the InChIKey of CID 161054765?
The InChIKey is UCPGYPNICOBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4.K/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;/h1-3H,(H,10,11);.
What are the key properties of CID 161054765?
CID 161054765 has a molecular weight of 240.66 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161054765 is sourced from PubChem (CID 161054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).