CID 102597538

C14H12N2O4+ — CID 102597538

IUPAC—
SMILESO=[N+]([O-])c1ccc(C(=[O+])ONCc2ccccc2)cc1
InChIInChI=1S/C14H12N2O4/c17-14(12-6-8-13(9-7-12)16(18)19)20-15-10-11-4-2-1-3-5-11/h1-9,15H,10H2/q+1
InChIKeyAYKIGWRBTSKFBB-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.46
Rot. Bonds5

About CID 102597538

CID 102597538 (PubChem CID 102597538) has the molecular formula C14H12N2O4+ and a molecular weight of 272.26 g/mol.

Molecular Properties

Compound NameCID 102597538
PubChem CID102597538
Molecular FormulaC14H12N2O4+
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(C(=[O+])ONCc2ccccc2)cc1
InChIInChI=1S/C14H12N2O4/c17-14(12-6-8-13(9-7-12)16(18)19)20-15-10-11-4-2-1-3-5-11/h1-9,15H,10H2/q+1
InChIKeyAYKIGWRBTSKFBB-UHFFFAOYSA-N
XLogP2.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

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N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
nitrobenzene;phenylmethanol
CID 160558550
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
benzyl N-(4-nitroanilino)carbamate
CID 101274161
N-benzyl-4-[2-(4-nitrophenoxy)propanoylamino]benzamide
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N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 102597538?
The IUPAC name of CID 102597538 (CID 102597538) is not available.
What is the SMILES notation for CID 102597538?
The canonical SMILES for CID 102597538 is O=[N+]([O-])c1ccc(C(=[O+])ONCc2ccccc2)cc1.
What is the InChIKey of CID 102597538?
The InChIKey is AYKIGWRBTSKFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-14(12-6-8-13(9-7-12)16(18)19)20-15-10-11-4-2-1-3-5-11/h1-9,15H,10H2/q+1.
What are the key properties of CID 102597538?
CID 102597538 has a molecular weight of 272.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102597538 is sourced from PubChem (CID 102597538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).