N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide

C15H13N5O6 — CID 3326846

IUPACN-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
SMILESCc1ccc(/N=C/N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N5O6/c1-10-3-5-11(6-4-10)16-9-17(2)15-13(19(23)24)7-12(18(21)22)8-14(15)20(25)26/h3-9H,1-2H3/b16-9+
InChIKeyJKNHMDPARRSKQE-CXUHLZMHSA-N
MW359.30 g/mol
LogP3.52
Rot. Bonds6

About N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide

N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide (PubChem CID 3326846) has the molecular formula C15H13N5O6 and a molecular weight of 359.30 g/mol. Its IUPAC name is N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide.

Molecular Properties

Compound NameN-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
PubChem CID3326846
Molecular FormulaC15H13N5O6
Molecular Weight359.30 g/mol
Exact Mass359.09
IUPAC NameN-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
SMILESCc1ccc(/N=C/N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N5O6/c1-10-3-5-11(6-4-10)16-9-17(2)15-13(19(23)24)7-12(18(21)22)8-14(15)20(25)26/h3-9H,1-2H3/b16-9+
InChIKeyJKNHMDPARRSKQE-CXUHLZMHSA-N
XLogP3.52
TPSA145.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 4779477
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
thorium;2,4,6-trinitrophenol
CID 88723018
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
2-methoxy-N,N-dimethyl-4,6-dinitroaniline
CID 50879932
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methoxy-4-[(4-methylphenyl)iminomethyl]-6-nitrophenol
CID 135851114
N-methyl-N-(2,4,6-trinitrophenyl)nitramide;nitric acid
CID 88518271

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
The IUPAC name of N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide (CID 3326846) is N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide.
What is the SMILES notation for N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
The canonical SMILES for N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide is Cc1ccc(/N=C/N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
The InChIKey is JKNHMDPARRSKQE-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13N5O6/c1-10-3-5-11(6-4-10)16-9-17(2)15-13(19(23)24)7-12(18(21)22)8-14(15)20(25)26/h3-9H,1-2H3/b16-9+.
What are the key properties of N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide has a molecular weight of 359.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide is sourced from PubChem (CID 3326846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).