CID 157128184

C10H11N3NaO5 — CID 157128184

IUPAC—
SMILESCC(NC(N)=O)(C(=O)O)c1ccc([N+](=O)[O-])cc1.[Na]
InChIInChI=1S/C10H11N3O5.Na/c1-10(8(14)15,12-9(11)16)6-2-4-7(5-3-6)13(17)18;/h2-5H,1H3,(H,14,15)(H3,11,12,16);
InChIKeyXNACHVBOOJUKTG-UHFFFAOYSA-N
MW276.20 g/mol
LogP0.18
Rot. Bonds4

About CID 157128184

CID 157128184 (PubChem CID 157128184) has the molecular formula C10H11N3NaO5 and a molecular weight of 276.20 g/mol.

Molecular Properties

Compound NameCID 157128184
PubChem CID157128184
Molecular FormulaC10H11N3NaO5
Molecular Weight276.20 g/mol
Exact Mass276.06
IUPAC Name—
SMILESCC(NC(N)=O)(C(=O)O)c1ccc([N+](=O)[O-])cc1.[Na]
InChIInChI=1S/C10H11N3O5.Na/c1-10(8(14)15,12-9(11)16)6-2-4-7(5-3-6)13(17)18;/h2-5H,1H3,(H,14,15)(H3,11,12,16);
InChIKeyXNACHVBOOJUKTG-UHFFFAOYSA-N
XLogP0.18
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

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2-methyl-2-(4-nitrophenyl)butanoyl chloride
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2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
2-methyl-N-(4-nitrophenyl)sulfonyl-2-phenylpropanamide
CID 102037094
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of CID 157128184?
The IUPAC name of CID 157128184 (CID 157128184) is not available.
What is the SMILES notation for CID 157128184?
The canonical SMILES for CID 157128184 is CC(NC(N)=O)(C(=O)O)c1ccc([N+](=O)[O-])cc1.[Na].
What is the InChIKey of CID 157128184?
The InChIKey is XNACHVBOOJUKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5.Na/c1-10(8(14)15,12-9(11)16)6-2-4-7(5-3-6)13(17)18;/h2-5H,1H3,(H,14,15)(H3,11,12,16);.
What are the key properties of CID 157128184?
CID 157128184 has a molecular weight of 276.20 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157128184 is sourced from PubChem (CID 157128184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).