1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride

C12H19Cl2N5O2 — CID 44783937

IUPAC1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(/c1cc(/C(=N/[H])N(C)C)cc([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C12H17N5O2.2ClH/c1-15(2)11(13)8-5-9(12(14)16(3)4)7-10(6-8)17(18)19;;/h5-7,13-14H,1-4H3;2*1H/b13-11-,14-12-;;
InChIKeyITFLENGRCIXIPC-MVGPTFNUSA-N
MW336.22 g/mol
LogP2.21
Rot. Bonds3

About 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride

1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride (PubChem CID 44783937) has the molecular formula C12H19Cl2N5O2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride
PubChem CID44783937
Molecular FormulaC12H19Cl2N5O2
Molecular Weight336.22 g/mol
Exact Mass335.09
IUPAC Name1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(/c1cc(/C(=N/[H])N(C)C)cc([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C12H17N5O2.2ClH/c1-15(2)11(13)8-5-9(12(14)16(3)4)7-10(6-8)17(18)19;;/h5-7,13-14H,1-4H3;2*1H/b13-11-,14-12-;;
InChIKeyITFLENGRCIXIPC-MVGPTFNUSA-N
XLogP2.21
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine
CID 57046434
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
3,5-dinitrobenzamide;hydrochloride
CID 172864761
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
CID 7072769
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide
CID 63179655
2-[methyl-[3-(methylcarbamoyl)-5-nitrobenzoyl]amino]acetic acid
CID 121013199
methyl 2-imino-2-(4-nitrophenyl)acetate
CID 130389033
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
tris(3,5-dinitrophenol);samarium
CID 10818480
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride?
The IUPAC name of 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride (CID 44783937) is 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(/c1cc(/C(=N/[H])N(C)C)cc([N+](=O)[O-])c1)N(C)C.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride?
The InChIKey is ITFLENGRCIXIPC-MVGPTFNUSA-N. The full InChI is InChI=1S/C12H17N5O2.2ClH/c1-15(2)11(13)8-5-9(12(14)16(3)4)7-10(6-8)17(18)19;;/h5-7,13-14H,1-4H3;2*1H/b13-11-,14-12-;;.
What are the key properties of 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride?
1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride has a molecular weight of 336.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetramethyl-5-nitrobenzene-1,3-dicarboximidamide;dihydrochloride is sourced from PubChem (CID 44783937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).