4-methoxy-N,N-dimethyl-2-nitroaniline

C9H12N2O3 — CID 10262083

IUPAC4-methoxy-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-10(2)8-5-4-7(14-3)6-9(8)11(12)13/h4-6H,1-3H3
InChIKeyKSVTUPVNIVTQBR-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.67
Rot. Bonds3

About 4-methoxy-N,N-dimethyl-2-nitroaniline

4-methoxy-N,N-dimethyl-2-nitroaniline (PubChem CID 10262083) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N,N-dimethyl-2-nitroaniline
PubChem CID10262083
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-methoxy-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O3/c1-10(2)8-5-4-7(14-3)6-9(8)11(12)13/h4-6H,1-3H3
InChIKeyKSVTUPVNIVTQBR-UHFFFAOYSA-N
XLogP1.67
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-methoxy-N,N-dimethyl-2-nitroaniline (CID 10262083) is 4-methoxy-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-methoxy-N,N-dimethyl-2-nitroaniline is COc1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N,N-dimethyl-2-nitroaniline?
The InChIKey is KSVTUPVNIVTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-10(2)8-5-4-7(14-3)6-9(8)11(12)13/h4-6H,1-3H3.
What are the key properties of 4-methoxy-N,N-dimethyl-2-nitroaniline?
4-methoxy-N,N-dimethyl-2-nitroaniline has a molecular weight of 196.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 10262083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).