N-(4-methoxyphenyl)-2,4,6-trinitroaniline

C13H10N4O7 — CID 4257825

IUPACN-(4-methoxyphenyl)-2,4,6-trinitroaniline
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O7/c1-24-10-4-2-8(3-5-10)14-13-11(16(20)21)6-9(15(18)19)7-12(13)17(22)23/h2-7,14H,1H3
InChIKeyAUASAZDUSWQUKB-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.16
Rot. Bonds6

About N-(4-methoxyphenyl)-2,4,6-trinitroaniline

N-(4-methoxyphenyl)-2,4,6-trinitroaniline (PubChem CID 4257825) has the molecular formula C13H10N4O7 and a molecular weight of 334.24 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2,4,6-trinitroaniline
PubChem CID4257825
Molecular FormulaC13H10N4O7
Molecular Weight334.24 g/mol
Exact Mass334.05
IUPAC NameN-(4-methoxyphenyl)-2,4,6-trinitroaniline
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O7/c1-24-10-4-2-8(3-5-10)14-13-11(16(20)21)6-9(15(18)19)7-12(13)17(22)23/h2-7,14H,1H3
InChIKeyAUASAZDUSWQUKB-UHFFFAOYSA-N
XLogP3.16
TPSA150.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(4-methoxyphenyl)-2,4,6-trinitroaniline (CID 4257825) is N-(4-methoxyphenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(4-methoxyphenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(4-methoxyphenyl)-2,4,6-trinitroaniline is COc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2,4,6-trinitroaniline?
The InChIKey is AUASAZDUSWQUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O7/c1-24-10-4-2-8(3-5-10)14-13-11(16(20)21)6-9(15(18)19)7-12(13)17(22)23/h2-7,14H,1H3.
What are the key properties of N-(4-methoxyphenyl)-2,4,6-trinitroaniline?
N-(4-methoxyphenyl)-2,4,6-trinitroaniline has a molecular weight of 334.24 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 4257825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).