CID 172791001

C9H6CaClNO — CID 172791001

IUPAC—
SMILESOc1ccc(Cl)c2cccnc12.[Ca]
InChIInChI=1S/C9H6ClNO.Ca/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h1-5,12H;
InChIKeyPOJUOKDJNIURGB-UHFFFAOYSA-N
MW219.68 g/mol
LogP2.21
Rot. Bonds

About CID 172791001

CID 172791001 (PubChem CID 172791001) has the molecular formula C9H6CaClNO and a molecular weight of 219.68 g/mol.

Molecular Properties

Compound NameCID 172791001
PubChem CID172791001
Molecular FormulaC9H6CaClNO
Molecular Weight219.68 g/mol
Exact Mass218.98
IUPAC Name—
SMILESOc1ccc(Cl)c2cccnc12.[Ca]
InChIInChI=1S/C9H6ClNO.Ca/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h1-5,12H;
InChIKeyPOJUOKDJNIURGB-UHFFFAOYSA-N
XLogP2.21
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.68
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172791001?
The IUPAC name of CID 172791001 (CID 172791001) is not available.
What is the SMILES notation for CID 172791001?
The canonical SMILES for CID 172791001 is Oc1ccc(Cl)c2cccnc12.[Ca].
What is the InChIKey of CID 172791001?
The InChIKey is POJUOKDJNIURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO.Ca/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;/h1-5,12H;.
What are the key properties of CID 172791001?
CID 172791001 has a molecular weight of 219.68 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172791001 is sourced from PubChem (CID 172791001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).