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

C6H12N4O3 — CID 137133190

IUPAC2-nitro-1-(oxolan-3-ylmethyl)guanidine
SMILESN/C(=N/[N+](=O)[O-])NCC1CCOC1
InChIInChI=1S/C6H12N4O3/c7-6(9-10(11)12)8-3-5-1-2-13-4-5/h5H,1-4H2,(H3,7,8,9)
InChIKeyMLDRGDSZYUOWME-UHFFFAOYSA-N
MW188.19 g/mol
LogP-0.88
Rot. Bonds3

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

2-nitro-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 137133190) has the molecular formula C6H12N4O3 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-nitro-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-nitro-1-(oxolan-3-ylmethyl)guanidine
PubChem CID137133190
Molecular FormulaC6H12N4O3
Molecular Weight188.19 g/mol
Exact Mass188.09
IUPAC Name2-nitro-1-(oxolan-3-ylmethyl)guanidine
SMILESN/C(=N/[N+](=O)[O-])NCC1CCOC1
InChIInChI=1S/C6H12N4O3/c7-6(9-10(11)12)8-3-5-1-2-13-4-5/h5H,1-4H2,(H3,7,8,9)
InChIKeyMLDRGDSZYUOWME-UHFFFAOYSA-N
XLogP-0.88
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 5-0.88
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

[(3S)-oxolan-3-yl]methylthiourea
CID 155092618
N'-(2-amino-2-sulfanylideneethyl)-N-(oxolan-3-ylmethyl)oxamide
CID 62825062
1-N-ethyl-2-nitro-1-N'-(oxolan-3-ylmethyl)ethene-1,1-diamine
CID 67620460
N-[1-(oxolan-3-yl)pentan-3-ylidene]nitramide
CID 58031194
2-oxo-2-(oxolan-3-ylmethylamino)acetic acid
CID 62824224
2-(oxolan-3-ylmethylamino)acetamide
CID 16770928
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 172983341
3-amino-3-hydroxyimino-2,2-dimethyl-N-(oxolan-3-ylmethyl)propanamide
CID 76950134
2-amino-N-(oxolan-3-ylmethyl)cyclohexane-1-carboxamide
CID 62825271
3-amino-3-hydroxyimino-N-(oxan-3-ylmethyl)propanamide
CID 76927279
2,2-difluoro-N-(oxolan-3-ylmethyl)acetamide
CID 103515423
2-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-nitro-1-(oxolan-3-ylmethyl)guanidine (CID 137133190) is 2-nitro-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-nitro-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-nitro-1-(oxolan-3-ylmethyl)guanidine is N/C(=N/[N+](=O)[O-])NCC1CCOC1.
What is the InChIKey of 2-nitro-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is MLDRGDSZYUOWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3/c7-6(9-10(11)12)8-3-5-1-2-13-4-5/h5H,1-4H2,(H3,7,8,9).
What are the key properties of 2-nitro-1-(oxolan-3-ylmethyl)guanidine?
2-nitro-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 188.19 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 137133190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).