CID 158009732

C12H15N3NaO6 — CID 158009732

IUPAC—
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].[Na]
InChIInChI=1S/C12H15N3O6.Na/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19;/h1-5H3;
InChIKeyFESSJTLQUXXHNF-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.94
Rot. Bonds3

About CID 158009732

CID 158009732 (PubChem CID 158009732) has the molecular formula C12H15N3NaO6 and a molecular weight of 320.26 g/mol.

Molecular Properties

Compound NameCID 158009732
PubChem CID158009732
Molecular FormulaC12H15N3NaO6
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Name—
SMILESCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].[Na]
InChIInChI=1S/C12H15N3O6.Na/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19;/h1-5H3;
InChIKeyFESSJTLQUXXHNF-UHFFFAOYSA-N
XLogP2.94
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 158009732?
The IUPAC name of CID 158009732 (CID 158009732) is not available.
What is the SMILES notation for CID 158009732?
The canonical SMILES for CID 158009732 is Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].[Na].
What is the InChIKey of CID 158009732?
The InChIKey is FESSJTLQUXXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6.Na/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19;/h1-5H3;.
What are the key properties of CID 158009732?
CID 158009732 has a molecular weight of 320.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158009732 is sourced from PubChem (CID 158009732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).