CID 163587529

C9H10IN2O2- — CID 163587529

IUPAC—
SMILESCc1cc(C2C[I-]2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C9H10IN2O2/c1-5-3-7(8-4-10-8)9(12(13)14)6(2)11-5/h3,8H,4H2,1-2H3/q-1
InChIKeyYGAMLPLPNCHWKO-UHFFFAOYSA-N
MW305.10 g/mol
LogP-1.25
Rot. Bonds2

About CID 163587529

CID 163587529 (PubChem CID 163587529) has the molecular formula C9H10IN2O2- and a molecular weight of 305.10 g/mol.

Molecular Properties

Compound NameCID 163587529
PubChem CID163587529
Molecular FormulaC9H10IN2O2-
Molecular Weight305.10 g/mol
Exact Mass304.98
IUPAC Name—
SMILESCc1cc(C2C[I-]2)c([N+](=O)[O-])c(C)n1
InChIInChI=1S/C9H10IN2O2/c1-5-3-7(8-4-10-8)9(12(13)14)6(2)11-5/h3,8H,4H2,1-2H3/q-1
InChIKeyYGAMLPLPNCHWKO-UHFFFAOYSA-N
XLogP-1.25
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 163587529?
The IUPAC name of CID 163587529 (CID 163587529) is not available.
What is the SMILES notation for CID 163587529?
The canonical SMILES for CID 163587529 is Cc1cc(C2C[I-]2)c([N+](=O)[O-])c(C)n1.
What is the InChIKey of CID 163587529?
The InChIKey is YGAMLPLPNCHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN2O2/c1-5-3-7(8-4-10-8)9(12(13)14)6(2)11-5/h3,8H,4H2,1-2H3/q-1.
What are the key properties of CID 163587529?
CID 163587529 has a molecular weight of 305.10 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163587529 is sourced from PubChem (CID 163587529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).