N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline

C13H9N5O9 — CID 3703226

IUPACN-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O9/c1-27-12-3-2-7(15(19)20)4-9(12)14-13-10(17(23)24)5-8(16(21)22)6-11(13)18(25)26/h2-6,14H,1H3
InChIKeyYEXXJEFWEIWKOX-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.07
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline

N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline (PubChem CID 3703226) has the molecular formula C13H9N5O9 and a molecular weight of 379.24 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
PubChem CID3703226
Molecular FormulaC13H9N5O9
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N5O9/c1-27-12-3-2-7(15(19)20)4-9(12)14-13-10(17(23)24)5-8(16(21)22)6-11(13)18(25)26/h2-6,14H,1H3
InChIKeyYEXXJEFWEIWKOX-UHFFFAOYSA-N
XLogP3.07
TPSA193.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
CID 4610766
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
2-methoxy-N-(2,4,6-trinitrophenoxy)aniline
CID 88595157
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline (CID 3703226) is N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline is COc1ccc([N+](=O)[O-])cc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline?
The InChIKey is YEXXJEFWEIWKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O9/c1-27-12-3-2-7(15(19)20)4-9(12)14-13-10(17(23)24)5-8(16(21)22)6-11(13)18(25)26/h2-6,14H,1H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline?
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline has a molecular weight of 379.24 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 3703226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).