N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline

C14H11Cl3N2O2 — CID 70528761

IUPACN,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline
SMILESCN(C)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl3N2O2/c1-18(2)13-5-8(3-4-12(13)19(20)21)14-10(16)6-9(15)7-11(14)17/h3-7H,1-2H3
InChIKeyNQOFMYVACGUPHU-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.29
Rot. Bonds3

About N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline

N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline (PubChem CID 70528761) has the molecular formula C14H11Cl3N2O2 and a molecular weight of 345.61 g/mol. Its IUPAC name is N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline
PubChem CID70528761
Molecular FormulaC14H11Cl3N2O2
Molecular Weight345.61 g/mol
Exact Mass343.99
IUPAC NameN,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline
SMILESCN(C)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl3N2O2/c1-18(2)13-5-8(3-4-12(13)19(20)21)14-10(16)6-9(15)7-11(14)17/h3-7H,1-2H3
InChIKeyNQOFMYVACGUPHU-UHFFFAOYSA-N
XLogP5.29
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline;ethoxyethane
CID 70528760
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
CID 13235809
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
3-nitro-5-(2,4,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092307
3-chloro-2-(4-chlorophenoxy)-N,N-dimethyl-4-nitroaniline
CID 154125212
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline?
The IUPAC name of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline (CID 70528761) is N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline.
What is the SMILES notation for N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline?
The canonical SMILES for N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline is CN(C)c1cc(-c2c(Cl)cc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline?
The InChIKey is NQOFMYVACGUPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O2/c1-18(2)13-5-8(3-4-12(13)19(20)21)14-10(16)6-9(15)7-11(14)17/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline?
N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline has a molecular weight of 345.61 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitro-5-(2,4,6-trichlorophenyl)aniline is sourced from PubChem (CID 70528761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).