N-benzyl-2-methoxy-5-nitroaniline;oxalic acid

C16H16N2O7 — CID 12004717

IUPACN-benzyl-2-methoxy-5-nitroaniline;oxalic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C14H14N2O3.C2H2O4/c1-19-14-8-7-12(16(17)18)9-13(14)15-10-11-5-3-2-4-6-11;3-1(4)2(5)6/h2-9,15H,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFTEJKIRJKXXRMF-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.37
Rot. Bonds5

About N-benzyl-2-methoxy-5-nitroaniline;oxalic acid

N-benzyl-2-methoxy-5-nitroaniline;oxalic acid (PubChem CID 12004717) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is N-benzyl-2-methoxy-5-nitroaniline;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-methoxy-5-nitroaniline;oxalic acid
PubChem CID12004717
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC NameN-benzyl-2-methoxy-5-nitroaniline;oxalic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C14H14N2O3.C2H2O4/c1-19-14-8-7-12(16(17)18)9-13(14)15-10-11-5-3-2-4-6-11;3-1(4)2(5)6/h2-9,15H,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyFTEJKIRJKXXRMF-UHFFFAOYSA-N
XLogP2.37
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 N-benzyl-2-methoxy-5-nitroaniline;oxalic acid?
The IUPAC name of N-benzyl-2-methoxy-5-nitroaniline;oxalic acid (CID 12004717) is N-benzyl-2-methoxy-5-nitroaniline;oxalic acid.
What is the SMILES notation for N-benzyl-2-methoxy-5-nitroaniline;oxalic acid?
The canonical SMILES for N-benzyl-2-methoxy-5-nitroaniline;oxalic acid is COc1ccc([N+](=O)[O-])cc1NCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-methoxy-5-nitroaniline;oxalic acid?
The InChIKey is FTEJKIRJKXXRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C2H2O4/c1-19-14-8-7-12(16(17)18)9-13(14)15-10-11-5-3-2-4-6-11;3-1(4)2(5)6/h2-9,15H,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-methoxy-5-nitroaniline;oxalic acid?
N-benzyl-2-methoxy-5-nitroaniline;oxalic acid has a molecular weight of 348.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-5-nitroaniline;oxalic acid is sourced from PubChem (CID 12004717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).