CID 102254259

C10H13N3O4+ — CID 102254259

IUPAC—
SMILESCC(=[O+])ONCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O4/c1-8(14)17-12-7-6-11-9-2-4-10(5-3-9)13(15)16/h2-5,11-12H,6-7H2,1H3/q+1
InChIKeyRHQRTKZFOYNHTB-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.07
Rot. Bonds6

About CID 102254259

CID 102254259 (PubChem CID 102254259) has the molecular formula C10H13N3O4+ and a molecular weight of 239.23 g/mol.

Molecular Properties

Compound NameCID 102254259
PubChem CID102254259
Molecular FormulaC10H13N3O4+
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name—
SMILESCC(=[O+])ONCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O4/c1-8(14)17-12-7-6-11-9-2-4-10(5-3-9)13(15)16/h2-5,11-12H,6-7H2,1H3/q+1
InChIKeyRHQRTKZFOYNHTB-UHFFFAOYSA-N
XLogP1.07
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 102254263
CID 102254263
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(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308800
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858

Frequently Asked Questions

What is the IUPAC name of CID 102254259?
The IUPAC name of CID 102254259 (CID 102254259) is not available.
What is the SMILES notation for CID 102254259?
The canonical SMILES for CID 102254259 is CC(=[O+])ONCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 102254259?
The InChIKey is RHQRTKZFOYNHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-8(14)17-12-7-6-11-9-2-4-10(5-3-9)13(15)16/h2-5,11-12H,6-7H2,1H3/q+1.
What are the key properties of CID 102254259?
CID 102254259 has a molecular weight of 239.23 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102254259 is sourced from PubChem (CID 102254259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).