1-methyl-2-nitro-3-propan-2-ylguanidine

C5H12N4O2 — CID 136651170

IUPAC1-methyl-2-nitro-3-propan-2-ylguanidine
SMILESCN/C(=N/[N+](=O)[O-])NC(C)C
InChIInChI=1S/C5H12N4O2/c1-4(2)7-5(6-3)8-9(10)11/h4H,1-3H3,(H2,6,7,8)
InChIKeyDPJPXLJWZFXRSE-UHFFFAOYSA-N
MW160.18 g/mol
LogP-0.25
Rot. Bonds2

About 1-methyl-2-nitro-3-propan-2-ylguanidine

1-methyl-2-nitro-3-propan-2-ylguanidine (PubChem CID 136651170) has the molecular formula C5H12N4O2 and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-methyl-2-nitro-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-methyl-2-nitro-3-propan-2-ylguanidine
PubChem CID136651170
Molecular FormulaC5H12N4O2
Molecular Weight160.18 g/mol
Exact Mass160.10
IUPAC Name1-methyl-2-nitro-3-propan-2-ylguanidine
SMILESCN/C(=N/[N+](=O)[O-])NC(C)C
InChIInChI=1S/C5H12N4O2/c1-4(2)7-5(6-3)8-9(10)11/h4H,1-3H3,(H2,6,7,8)
InChIKeyDPJPXLJWZFXRSE-UHFFFAOYSA-N
XLogP-0.25
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-3-propan-2-ylguanidine?
The IUPAC name of 1-methyl-2-nitro-3-propan-2-ylguanidine (CID 136651170) is 1-methyl-2-nitro-3-propan-2-ylguanidine.
What is the SMILES notation for 1-methyl-2-nitro-3-propan-2-ylguanidine?
The canonical SMILES for 1-methyl-2-nitro-3-propan-2-ylguanidine is CN/C(=N/[N+](=O)[O-])NC(C)C.
What is the InChIKey of 1-methyl-2-nitro-3-propan-2-ylguanidine?
The InChIKey is DPJPXLJWZFXRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4O2/c1-4(2)7-5(6-3)8-9(10)11/h4H,1-3H3,(H2,6,7,8).
What are the key properties of 1-methyl-2-nitro-3-propan-2-ylguanidine?
1-methyl-2-nitro-3-propan-2-ylguanidine has a molecular weight of 160.18 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-3-propan-2-ylguanidine is sourced from PubChem (CID 136651170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).