1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine

C7H14N4O3 — CID 135532667

IUPAC1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine
SMILESCN/C(=N\[N+](=O)[O-])NCC1CCCO1
InChIInChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-5-6-3-2-4-14-6/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKeyJYRJNCSOPIJOJK-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.48
Rot. Bonds3

About 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine

1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 135532667) has the molecular formula C7H14N4O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine
PubChem CID135532667
Molecular FormulaC7H14N4O3
Molecular Weight202.21 g/mol
Exact Mass202.11
IUPAC Name1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine
SMILESCN/C(=N\[N+](=O)[O-])NCC1CCCO1
InChIInChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-5-6-3-2-4-14-6/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKeyJYRJNCSOPIJOJK-UHFFFAOYSA-N
XLogP-0.48
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 7171863
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine
CID 111587833
3-(methylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 54773627
1,3-dimethyl-2-nitro-1-(oxolan-2-yl)guanidine
CID 154397272
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine (CID 135532667) is 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine is CN/C(=N\[N+](=O)[O-])NCC1CCCO1.
What is the InChIKey of 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is JYRJNCSOPIJOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-5-6-3-2-4-14-6/h6H,2-5H2,1H3,(H2,8,9,10).
What are the key properties of 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine?
1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 202.21 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 135532667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).