N-methyl-2,3-dinitroaniline

C7H7N3O4 — CID 12620251

IUPACN-methyl-2,3-dinitroaniline
SMILESCNc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-8-5-3-2-4-6(9(11)12)7(5)10(13)14/h2-4,8H,1H3
InChIKeyDFKNYKNMTFAISQ-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.54
Rot. Bonds3

About N-methyl-2,3-dinitroaniline

N-methyl-2,3-dinitroaniline (PubChem CID 12620251) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is N-methyl-2,3-dinitroaniline.

Molecular Properties

Compound NameN-methyl-2,3-dinitroaniline
PubChem CID12620251
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC NameN-methyl-2,3-dinitroaniline
SMILESCNc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-8-5-3-2-4-6(9(11)12)7(5)10(13)14/h2-4,8H,1H3
InChIKeyDFKNYKNMTFAISQ-UHFFFAOYSA-N
XLogP1.54
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
2-(2,3-dinitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610866
2-(2,3-dinitroanilino)phenol
CID 174683921
3-(fluoromethyl)-N-methyl-2-nitroaniline
CID 122662489
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
hydrazine;1,2,3-trinitrobenzene
CID 174855794
carbamic acid;N-methyl-2-nitroaniline
CID 175546963
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073

Frequently Asked Questions

What is the IUPAC name of N-methyl-2,3-dinitroaniline?
The IUPAC name of N-methyl-2,3-dinitroaniline (CID 12620251) is N-methyl-2,3-dinitroaniline.
What is the SMILES notation for N-methyl-2,3-dinitroaniline?
The canonical SMILES for N-methyl-2,3-dinitroaniline is CNc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N-methyl-2,3-dinitroaniline?
The InChIKey is DFKNYKNMTFAISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c1-8-5-3-2-4-6(9(11)12)7(5)10(13)14/h2-4,8H,1H3.
What are the key properties of N-methyl-2,3-dinitroaniline?
N-methyl-2,3-dinitroaniline has a molecular weight of 197.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3-dinitroaniline is sourced from PubChem (CID 12620251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).