N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline

C12H17N3O4 — CID 12767683

IUPACN,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
SMILESCCN(CC)c1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-5-13(6-2)12-10(14(16)17)7-8(3)9(4)11(12)15(18)19/h7H,5-6H2,1-4H3
InChIKeyPCYJWAIMNQMEKE-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.97
Rot. Bonds5

About N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline

N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline (PubChem CID 12767683) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline.

Molecular Properties

Compound NameN,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
PubChem CID12767683
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
SMILESCCN(CC)c1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-5-13(6-2)12-10(14(16)17)7-8(3)9(4)11(12)15(18)19/h7H,5-6H2,1-4H3
InChIKeyPCYJWAIMNQMEKE-UHFFFAOYSA-N
XLogP2.97
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
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

ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
N,N-difluoro-3-methyl-2,4,6-trinitroaniline
CID 134935424
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
CID 50879567
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172
3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium
CID 19357394
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
CID 20563849
[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate
CID 12895381
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
N,N,3-trifluoro-4-methyl-2,6-dinitroaniline
CID 23223533
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline?
The IUPAC name of N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline (CID 12767683) is N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline.
What is the SMILES notation for N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline?
The canonical SMILES for N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline is CCN(CC)c1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline?
The InChIKey is PCYJWAIMNQMEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-5-13(6-2)12-10(14(16)17)7-8(3)9(4)11(12)15(18)19/h7H,5-6H2,1-4H3.
What are the key properties of N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline?
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline has a molecular weight of 267.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline is sourced from PubChem (CID 12767683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).