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

C15H20N2O7 — CID 11958754

IUPACN-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18N2O3.C2H2O4/c1-18-13-8-7-11(15(16)17)9-12(13)14-10-5-3-2-4-6-10;3-1(4)2(5)6/h7-10,14H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyLFRGMRJWIKOCNX-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.50
Rot. Bonds4

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

N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid (PubChem CID 11958754) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid.

Molecular Properties

Compound NameN-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid
PubChem CID11958754
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC NameN-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18N2O3.C2H2O4/c1-18-13-8-7-11(15(16)17)9-12(13)14-10-5-3-2-4-6-10;3-1(4)2(5)6/h7-10,14H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyLFRGMRJWIKOCNX-UHFFFAOYSA-N
XLogP2.50
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.50
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-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid?
The IUPAC name of N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid (CID 11958754) is N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid.
What is the SMILES notation for N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid?
The canonical SMILES for N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid is COc1ccc([N+](=O)[O-])cc1NC1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid?
The InChIKey is LFRGMRJWIKOCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C2H2O4/c1-18-13-8-7-11(15(16)17)9-12(13)14-10-5-3-2-4-6-10;3-1(4)2(5)6/h7-10,14H,2-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid?
N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid has a molecular weight of 340.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-methoxy-5-nitroaniline;oxalic acid is sourced from PubChem (CID 11958754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).