methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate

C5H11N5O4 — CID 135498149

IUPACmethyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
SMILESCOC(=O)N(C)CNC(N)=N[N+](=O)[O-]
InChIInChI=1S/C5H11N5O4/c1-9(5(11)14-2)3-7-4(6)8-10(12)13/h3H2,1-2H3,(H3,6,7,8)
InChIKeyPHTLXLJVZRFONO-UHFFFAOYSA-N
MW205.17 g/mol
LogP-1.26
Rot. Bonds3

About methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate

methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate (PubChem CID 135498149) has the molecular formula C5H11N5O4 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
PubChem CID135498149
Molecular FormulaC5H11N5O4
Molecular Weight205.17 g/mol
Exact Mass205.08
IUPAC Namemethyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
SMILESCOC(=O)N(C)CNC(N)=N[N+](=O)[O-]
InChIInChI=1S/C5H11N5O4/c1-9(5(11)14-2)3-7-4(6)8-10(12)13/h3H2,1-2H3,(H3,6,7,8)
InChIKeyPHTLXLJVZRFONO-UHFFFAOYSA-N
XLogP-1.26
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
CID 155227498
1-butyl-2-nitroguanidine
CID 135996675
methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
CID 172944229
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
methyl N-methyl-N'-nitrocarbamimidate
CID 135581711
methyl N-(2-aminoethyl)-N-methylcarbamate
CID 58684648
1-(hydroxyamino)-1-methyl-2-nitroguanidine
CID 135545577
methyl N-(chloromethyl)-N-methylcarbamate
CID 12631503
ethyl N,N-dimethyl-N'-nitrocarbamimidate
CID 87633154
N'-nitroethanimidamide
CID 90887679
methyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 568300
N-[[(E)-N'-nitrocarbamimidoyl]amino]formamide
CID 135534645

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate?
The IUPAC name of methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate (CID 135498149) is methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate?
The canonical SMILES for methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate is COC(=O)N(C)CNC(N)=N[N+](=O)[O-].
What is the InChIKey of methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate?
The InChIKey is PHTLXLJVZRFONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N5O4/c1-9(5(11)14-2)3-7-4(6)8-10(12)13/h3H2,1-2H3,(H3,6,7,8).
What are the key properties of methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate?
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate has a molecular weight of 205.17 g/mol, XLogP of -1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate is sourced from PubChem (CID 135498149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).