iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)

C22H26IN3O4 — CID 160667909

IUPACiodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
SMILESCI.Cc1ccc(N)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C7H7NO2.C7H9N.CH3I/c2*1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6;1-2/h2*2-5H,1H3;2-5H,8H2,1H3;1H3
InChIKeyRMNXLAAKGSBKLK-UHFFFAOYSA-N
MW523.37 g/mol
LogP6.43
Rot. Bonds2

About iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)

iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene) (PubChem CID 160667909) has the molecular formula C22H26IN3O4 and a molecular weight of 523.37 g/mol. Its IUPAC name is iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene).

Molecular Properties

Compound Nameiodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
PubChem CID160667909
Molecular FormulaC22H26IN3O4
Molecular Weight523.37 g/mol
Exact Mass523.10
IUPAC Nameiodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
SMILESCI.Cc1ccc(N)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C7H7NO2.C7H9N.CH3I/c2*1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6;1-2/h2*2-5H,1H3;2-5H,8H2,1H3;1H3
InChIKeyRMNXLAAKGSBKLK-UHFFFAOYSA-N
XLogP6.43
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methanamine;4-nitroaniline
CID 22708932
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
CID 160675425
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
sodium;hydride;4-nitroaniline
CID 174897540
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
CID 159571615
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
4-methylphenol;4-nitrophenol
CID 68529378
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615

Frequently Asked Questions

What is the IUPAC name of iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)?
The IUPAC name of iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene) (CID 160667909) is iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene).
What is the SMILES notation for iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)?
The canonical SMILES for iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene) is CI.Cc1ccc(N)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)?
The InChIKey is RMNXLAAKGSBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.C7H9N.CH3I/c2*1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6;1-2/h2*2-5H,1H3;2-5H,8H2,1H3;1H3.
What are the key properties of iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)?
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene) has a molecular weight of 523.37 g/mol, XLogP of 6.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene) is sourced from PubChem (CID 160667909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).