4,5-dimethoxy-2-nitroaniline

C8H10N2O4 — CID 4653152

IUPAC4,5-dimethoxy-2-nitroaniline
SMILESCOc1cc(N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C8H10N2O4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,9H2,1-2H3
InChIKeyLDAJFLKWQVYIFG-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.19
Rot. Bonds3

About 4,5-dimethoxy-2-nitroaniline

4,5-dimethoxy-2-nitroaniline (PubChem CID 4653152) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitroaniline
PubChem CID4653152
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name4,5-dimethoxy-2-nitroaniline
SMILESCOc1cc(N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C8H10N2O4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,9H2,1-2H3
InChIKeyLDAJFLKWQVYIFG-UHFFFAOYSA-N
XLogP1.19
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-2-nitroaniline?
The IUPAC name of 4,5-dimethoxy-2-nitroaniline (CID 4653152) is 4,5-dimethoxy-2-nitroaniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitroaniline?
The canonical SMILES for 4,5-dimethoxy-2-nitroaniline is COc1cc(N)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitroaniline?
The InChIKey is LDAJFLKWQVYIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,9H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-nitroaniline?
4,5-dimethoxy-2-nitroaniline has a molecular weight of 198.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitroaniline is sourced from PubChem (CID 4653152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).