1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine

C8H14N6O3 — CID 173438937

IUPAC1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine
SMILESCc1ncoc1CNCCNC(N)=N[N+](=O)[O-]
InChIInChI=1S/C8H14N6O3/c1-6-7(17-5-12-6)4-10-2-3-11-8(9)13-14(15)16/h5,10H,2-4H2,1H3,(H3,9,11,13)
InChIKeyAPGDWLDZDMJQJO-UHFFFAOYSA-N
MW242.24 g/mol
LogP-0.83
Rot. Bonds6

About 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine

1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine (PubChem CID 173438937) has the molecular formula C8H14N6O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine
PubChem CID173438937
Molecular FormulaC8H14N6O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine
SMILESCc1ncoc1CNCCNC(N)=N[N+](=O)[O-]
InChIInChI=1S/C8H14N6O3/c1-6-7(17-5-12-6)4-10-2-3-11-8(9)13-14(15)16/h5,10H,2-4H2,1H3,(H3,9,11,13)
InChIKeyAPGDWLDZDMJQJO-UHFFFAOYSA-N
XLogP-0.83
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine?
The IUPAC name of 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine (CID 173438937) is 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine.
What is the SMILES notation for 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine?
The canonical SMILES for 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine is Cc1ncoc1CNCCNC(N)=N[N+](=O)[O-].
What is the InChIKey of 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine?
The InChIKey is APGDWLDZDMJQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O3/c1-6-7(17-5-12-6)4-10-2-3-11-8(9)13-14(15)16/h5,10H,2-4H2,1H3,(H3,9,11,13).
What are the key properties of 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine?
1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine has a molecular weight of 242.24 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,3-oxazol-5-yl)methylamino]ethyl]-2-nitroguanidine is sourced from PubChem (CID 173438937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).