CID 163514736

C8H14IN4O3- — CID 163514736

IUPAC—
SMILESNCCC(=O)NC(CC1=CN[I-]N1)C(=O)O
InChIInChI=1S/C8H14IN4O3/c10-2-1-7(14)12-6(8(15)16)3-5-4-11-9-13-5/h4,6,11,13H,1-3,10H2,(H,12,14)(H,15,16)/q-1
InChIKeyWABGCYVSTYDBAR-UHFFFAOYSA-N
MW341.13 g/mol
LogP-4.75
Rot. Bonds6

About CID 163514736

CID 163514736 (PubChem CID 163514736) has the molecular formula C8H14IN4O3- and a molecular weight of 341.13 g/mol.

Molecular Properties

Compound NameCID 163514736
PubChem CID163514736
Molecular FormulaC8H14IN4O3-
Molecular Weight341.13 g/mol
Exact Mass341.01
IUPAC Name—
SMILESNCCC(=O)NC(CC1=CN[I-]N1)C(=O)O
InChIInChI=1S/C8H14IN4O3/c10-2-1-7(14)12-6(8(15)16)3-5-4-11-9-13-5/h4,6,11,13H,1-3,10H2,(H,12,14)(H,15,16)/q-1
InChIKeyWABGCYVSTYDBAR-UHFFFAOYSA-N
XLogP-4.75
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 5-4.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163514736?
The IUPAC name of CID 163514736 (CID 163514736) is not available.
What is the SMILES notation for CID 163514736?
The canonical SMILES for CID 163514736 is NCCC(=O)NC(CC1=CN[I-]N1)C(=O)O.
What is the InChIKey of CID 163514736?
The InChIKey is WABGCYVSTYDBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14IN4O3/c10-2-1-7(14)12-6(8(15)16)3-5-4-11-9-13-5/h4,6,11,13H,1-3,10H2,(H,12,14)(H,15,16)/q-1.
What are the key properties of CID 163514736?
CID 163514736 has a molecular weight of 341.13 g/mol, XLogP of -4.75, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163514736 is sourced from PubChem (CID 163514736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).