5-methoxy-N,N-dimethyl-2-nitroaniline

C9H12N2O3 — CID 19827456

IUPAC5-methoxy-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(N(C)C)c1
InChIInChI=1S/C9H12N2O3/c1-10(2)9-6-7(14-3)4-5-8(9)11(12)13/h4-6H,1-3H3
InChIKeyUPCBHDBJWIMOOZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.67
Rot. Bonds3

About 5-methoxy-N,N-dimethyl-2-nitroaniline

5-methoxy-N,N-dimethyl-2-nitroaniline (PubChem CID 19827456) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-methoxy-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N,N-dimethyl-2-nitroaniline
PubChem CID19827456
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-methoxy-N,N-dimethyl-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(N(C)C)c1
InChIInChI=1S/C9H12N2O3/c1-10(2)9-6-7(14-3)4-5-8(9)11(12)13/h4-6H,1-3H3
InChIKeyUPCBHDBJWIMOOZ-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-nitro-N,N-diphenylaniline
CID 67365433
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 115868661
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
ethane;5-methoxy-2-nitrophenol
CID 143133372
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 5-methoxy-N,N-dimethyl-2-nitroaniline (CID 19827456) is 5-methoxy-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 5-methoxy-N,N-dimethyl-2-nitroaniline is COc1ccc([N+](=O)[O-])c(N(C)C)c1.
What is the InChIKey of 5-methoxy-N,N-dimethyl-2-nitroaniline?
The InChIKey is UPCBHDBJWIMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-10(2)9-6-7(14-3)4-5-8(9)11(12)13/h4-6H,1-3H3.
What are the key properties of 5-methoxy-N,N-dimethyl-2-nitroaniline?
5-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 5-methoxy-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 19827456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).