CID 176946019

C9H16IN2- — CID 176946019

IUPAC—
SMILESC[C@H]1CN(CCCC#N)CC[I-]1
InChIInChI=1S/C9H16IN2/c1-9-8-12(7-4-10-9)6-3-2-5-11/h9H,2-4,6-8H2,1H3/q-1/t9-/m0/s1
InChIKeyKUPANZAVRCEAFJ-VIFPVBQESA-N
MW279.14 g/mol
LogP-1.92
Rot. Bonds3

About CID 176946019

CID 176946019 (PubChem CID 176946019) has the molecular formula C9H16IN2- and a molecular weight of 279.14 g/mol.

Molecular Properties

Compound NameCID 176946019
PubChem CID176946019
Molecular FormulaC9H16IN2-
Molecular Weight279.14 g/mol
Exact Mass279.04
IUPAC Name—
SMILESC[C@H]1CN(CCCC#N)CC[I-]1
InChIInChI=1S/C9H16IN2/c1-9-8-12(7-4-10-9)6-3-2-5-11/h9H,2-4,6-8H2,1H3/q-1/t9-/m0/s1
InChIKeyKUPANZAVRCEAFJ-VIFPVBQESA-N
XLogP-1.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176946019?
The IUPAC name of CID 176946019 (CID 176946019) is not available.
What is the SMILES notation for CID 176946019?
The canonical SMILES for CID 176946019 is C[C@H]1CN(CCCC#N)CC[I-]1.
What is the InChIKey of CID 176946019?
The InChIKey is KUPANZAVRCEAFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16IN2/c1-9-8-12(7-4-10-9)6-3-2-5-11/h9H,2-4,6-8H2,1H3/q-1/t9-/m0/s1.
What are the key properties of CID 176946019?
CID 176946019 has a molecular weight of 279.14 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176946019 is sourced from PubChem (CID 176946019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).