N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine

C6H12N4O2 — CID 163949914

IUPACN'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine
SMILESC/N=C(/C=C(N)[N+](=O)[O-])CNC
InChIInChI=1S/C6H12N4O2/c1-8-4-5(9-2)3-6(7)10(11)12/h3,8H,4,7H2,1-2H3/b6-3?,9-5-
InChIKeySZXJDMMPCGFJDG-SKNZTSOSSA-N
MW172.19 g/mol
LogP-0.65
Rot. Bonds4

About N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine

N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine (PubChem CID 163949914) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine
PubChem CID163949914
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC NameN'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine
SMILESC/N=C(/C=C(N)[N+](=O)[O-])CNC
InChIInChI=1S/C6H12N4O2/c1-8-4-5(9-2)3-6(7)10(11)12/h3,8H,4,7H2,1-2H3/b6-3?,9-5-
InChIKeySZXJDMMPCGFJDG-SKNZTSOSSA-N
XLogP-0.65
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-N-methyl-2-methyliminopent-3-en-1-amine
CID 143155280
ethane;(3Z)-N-methyl-2-methyliminohexa-3,5-dien-1-amine
CID 142087922
(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol
CID 166571988
2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide
CID 166571946
2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate
CID 177489322
(E)-4-nitrohex-3-en-3-amine
CID 102061300
2-methyl-1,1-dinitroguanidine
CID 21424116
(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
N-methylmethanamine;nitric acid
CID 13379149
methylaminomethyl nitrate
CID 59287819
ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate
CID 166571967
disodium;acetic acid;2-(methylamino)acetate;acetate
CID 173189557

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine?
The IUPAC name of N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine (CID 163949914) is N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine.
What is the SMILES notation for N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine?
The canonical SMILES for N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine is C/N=C(/C=C(N)[N+](=O)[O-])CNC.
What is the InChIKey of N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine?
The InChIKey is SZXJDMMPCGFJDG-SKNZTSOSSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-8-4-5(9-2)3-6(7)10(11)12/h3,8H,4,7H2,1-2H3/b6-3?,9-5-.
What are the key properties of N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine?
N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine has a molecular weight of 172.19 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine is sourced from PubChem (CID 163949914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).