1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid

C17H24N2O7 — CID 2944570

IUPAC1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid
SMILESCc1cc(OCCN2CCCCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O3.C2H2O4/c1-13-12-14(6-7-15(13)17(18)19)20-11-10-16-8-4-2-3-5-9-16;3-1(4)2(5)6/h6-7,12H,2-5,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyOYKHTYLBNIEGFW-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid

1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid (PubChem CID 2944570) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid
PubChem CID2944570
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid
SMILESCc1cc(OCCN2CCCCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O3.C2H2O4/c1-13-12-14(6-7-15(13)17(18)19)20-11-10-16-8-4-2-3-5-9-16;3-1(4)2(5)6/h6-7,12H,2-5,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyOYKHTYLBNIEGFW-UHFFFAOYSA-N
XLogP2.31
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
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 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid?
The IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid (CID 2944570) is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid.
What is the SMILES notation for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid?
The canonical SMILES for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid is Cc1cc(OCCN2CCCCCC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid?
The InChIKey is OYKHTYLBNIEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C2H2O4/c1-13-12-14(6-7-15(13)17(18)19)20-11-10-16-8-4-2-3-5-9-16;3-1(4)2(5)6/h6-7,12H,2-5,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid?
1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid has a molecular weight of 368.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]azepane;oxalic acid is sourced from PubChem (CID 2944570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).