4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline

C14H20N2O5 — CID 83005717

IUPAC4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline
SMILESCOc1cc(NCC2(C)CCCO2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-14(5-4-6-21-14)9-15-10-7-12(19-2)13(20-3)8-11(10)16(17)18/h7-8,15H,4-6,9H2,1-3H3
InChIKeyOMNOMJXYOFKIRX-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.59
Rot. Bonds6

About 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline

4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline (PubChem CID 83005717) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline
PubChem CID83005717
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline
SMILESCOc1cc(NCC2(C)CCCO2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-14(5-4-6-21-14)9-15-10-7-12(19-2)13(20-3)8-11(10)16(17)18/h7-8,15H,4-6,9H2,1-3H3
InChIKeyOMNOMJXYOFKIRX-UHFFFAOYSA-N
XLogP2.59
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline (CID 83005717) is 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline is COc1cc(NCC2(C)CCCO2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline?
The InChIKey is OMNOMJXYOFKIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(5-4-6-21-14)9-15-10-7-12(19-2)13(20-3)8-11(10)16(17)18/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline?
4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline has a molecular weight of 296.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[(2-methyloxolan-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 83005717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).