N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide

C6H12N4O2 — CID 173360319

IUPACN,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide
SMILESCN/C(=C\[N+](=O)[O-])N=CN(C)C
InChIInChI=1S/C6H12N4O2/c1-7-6(4-10(11)12)8-5-9(2)3/h4-5,7H,1-3H3/b6-4+,8-5?
InChIKeyPPVURUJKWFTELG-IHXNKUKYSA-N
MW172.19 g/mol
LogP-0.13
Rot. Bonds4

About N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide

N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide (PubChem CID 173360319) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide
PubChem CID173360319
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC NameN,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide
SMILESCN/C(=C\[N+](=O)[O-])N=CN(C)C
InChIInChI=1S/C6H12N4O2/c1-7-6(4-10(11)12)8-5-9(2)3/h4-5,7H,1-3H3/b6-4+,8-5?
InChIKeyPPVURUJKWFTELG-IHXNKUKYSA-N
XLogP-0.13
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide (CID 173360319) is N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide is CN/C(=C\[N+](=O)[O-])N=CN(C)C.
What is the InChIKey of N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide?
The InChIKey is PPVURUJKWFTELG-IHXNKUKYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-7-6(4-10(11)12)8-5-9(2)3/h4-5,7H,1-3H3/b6-4+,8-5?.
What are the key properties of N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide?
N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide has a molecular weight of 172.19 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(E)-1-(methylamino)-2-nitroethenyl]methanimidamide is sourced from PubChem (CID 173360319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).