CID 163707989

C12H12Cl2IN2- — CID 163707989

IUPAC—
SMILESNCC1NCCC2=C1[I-]c1ccc(Cl)c(Cl)c12
InChIInChI=1S/C12H12Cl2IN2/c13-7-1-2-8-10(11(7)14)6-3-4-17-9(5-16)12(6)15-8/h1-2,9,17H,3-5,16H2/q-1
InChIKeyWYGAXVYZYWZRHW-UHFFFAOYSA-N
MW382.05 g/mol
LogP-0.70
Rot. Bonds1

About CID 163707989

CID 163707989 (PubChem CID 163707989) has the molecular formula C12H12Cl2IN2- and a molecular weight of 382.05 g/mol.

Molecular Properties

Compound NameCID 163707989
PubChem CID163707989
Molecular FormulaC12H12Cl2IN2-
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Name—
SMILESNCC1NCCC2=C1[I-]c1ccc(Cl)c(Cl)c12
InChIInChI=1S/C12H12Cl2IN2/c13-7-1-2-8-10(11(7)14)6-3-4-17-9(5-16)12(6)15-8/h1-2,9,17H,3-5,16H2/q-1
InChIKeyWYGAXVYZYWZRHW-UHFFFAOYSA-N
XLogP-0.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163707989?
The IUPAC name of CID 163707989 (CID 163707989) is not available.
What is the SMILES notation for CID 163707989?
The canonical SMILES for CID 163707989 is NCC1NCCC2=C1[I-]c1ccc(Cl)c(Cl)c12.
What is the InChIKey of CID 163707989?
The InChIKey is WYGAXVYZYWZRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2IN2/c13-7-1-2-8-10(11(7)14)6-3-4-17-9(5-16)12(6)15-8/h1-2,9,17H,3-5,16H2/q-1.
What are the key properties of CID 163707989?
CID 163707989 has a molecular weight of 382.05 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163707989 is sourced from PubChem (CID 163707989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).