2-methoxy-N,N-dimethyl-4,6-dinitroaniline

C9H11N3O5 — CID 50879932

IUPAC2-methoxy-N,N-dimethyl-4,6-dinitroaniline
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C
InChIInChI=1S/C9H11N3O5/c1-10(2)9-7(12(15)16)4-6(11(13)14)5-8(9)17-3/h4-5H,1-3H3
InChIKeyJMJJWPIVSNLRHS-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.58
Rot. Bonds4

About 2-methoxy-N,N-dimethyl-4,6-dinitroaniline

2-methoxy-N,N-dimethyl-4,6-dinitroaniline (PubChem CID 50879932) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-methoxy-N,N-dimethyl-4,6-dinitroaniline.

Molecular Properties

Compound Name2-methoxy-N,N-dimethyl-4,6-dinitroaniline
PubChem CID50879932
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name2-methoxy-N,N-dimethyl-4,6-dinitroaniline
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C
InChIInChI=1S/C9H11N3O5/c1-10(2)9-7(12(15)16)4-6(11(13)14)5-8(9)17-3/h4-5H,1-3H3
InChIKeyJMJJWPIVSNLRHS-UHFFFAOYSA-N
XLogP1.58
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
N-methyl-N-(2,4,6-trinitrophenyl)nitramide;nitric acid
CID 88518271
6-methoxy-N,N-dimethyl-8-nitroquinolin-5-amine
CID 619014
2-amino-3-methoxy-5-nitrobenzenethiol
CID 71345154
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 4779477
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-bromo-6-methoxy-4-nitroaniline
CID 7099118
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
7-methoxy-5-nitro-1,3-benzoxazole
CID 166065729

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N,N-dimethyl-4,6-dinitroaniline?
The IUPAC name of 2-methoxy-N,N-dimethyl-4,6-dinitroaniline (CID 50879932) is 2-methoxy-N,N-dimethyl-4,6-dinitroaniline.
What is the SMILES notation for 2-methoxy-N,N-dimethyl-4,6-dinitroaniline?
The canonical SMILES for 2-methoxy-N,N-dimethyl-4,6-dinitroaniline is COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C.
What is the InChIKey of 2-methoxy-N,N-dimethyl-4,6-dinitroaniline?
The InChIKey is JMJJWPIVSNLRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-10(2)9-7(12(15)16)4-6(11(13)14)5-8(9)17-3/h4-5H,1-3H3.
What are the key properties of 2-methoxy-N,N-dimethyl-4,6-dinitroaniline?
2-methoxy-N,N-dimethyl-4,6-dinitroaniline has a molecular weight of 241.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N,N-dimethyl-4,6-dinitroaniline is sourced from PubChem (CID 50879932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).