N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline

C14H13N3O5 — CID 2838604

IUPACN-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline
SMILESCOc1ccccc1Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O5/c1-9-7-11(16(18)19)14(12(8-9)17(20)21)15-10-5-3-4-6-13(10)22-2/h3-8,15H,1-2H3
InChIKeyKRQVTLPTVFLNBF-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.56
Rot. Bonds5

About N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline

N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline (PubChem CID 2838604) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline
PubChem CID2838604
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC NameN-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline
SMILESCOc1ccccc1Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O5/c1-9-7-11(16(18)19)14(12(8-9)17(20)21)15-10-5-3-4-6-13(10)22-2/h3-8,15H,1-2H3
InChIKeyKRQVTLPTVFLNBF-UHFFFAOYSA-N
XLogP3.56
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,4-Dinitro-4'-methoxydiphenylamine
CID 260958
2-methoxy-5-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 775272
N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 2837993
N-(5-nitro-2-phenylmethoxyphenyl)acetamide
CID 264613
N-[2-(4-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2901871
2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 3262734
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 3786630
N-(2-Methoxyphenyl)-3-(3-nitrophenyl)acrylamide
CID 792621
N,N'-Bis-(2,4-dinitrophenyl)-3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diamine
CID 5486733
N-(2,6-difluorobenzyl)-2-methoxy-5-nitroaniline
CID 792015
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 870877
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]amino}phenol
CID 3107879

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline?
The IUPAC name of N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline (CID 2838604) is N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline.
What is the SMILES notation for N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline?
The canonical SMILES for N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline is COc1ccccc1Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline?
The InChIKey is KRQVTLPTVFLNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-9-7-11(16(18)19)14(12(8-9)17(20)21)15-10-5-3-4-6-13(10)22-2/h3-8,15H,1-2H3.
What are the key properties of N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline?
N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline has a molecular weight of 303.27 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-methyl-2,6-dinitroaniline is sourced from PubChem (CID 2838604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).