1-butyl-2-nitroguanidine

C5H12N4O2 — CID 135996675

IUPAC1-butyl-2-nitroguanidine
SMILESCCCCN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)
InChIKeyKPQHRDFCWBWTBA-UHFFFAOYSA-N
MW160.18 g/mol
LogP-0.12
Rot. Bonds4

About 1-butyl-2-nitroguanidine

1-butyl-2-nitroguanidine (PubChem CID 135996675) has the molecular formula C5H12N4O2 and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-butyl-2-nitroguanidine.

Molecular Properties

Compound Name1-butyl-2-nitroguanidine
PubChem CID135996675
Molecular FormulaC5H12N4O2
Molecular Weight160.18 g/mol
Exact Mass160.10
IUPAC Name1-butyl-2-nitroguanidine
SMILESCCCCN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8)
InChIKeyKPQHRDFCWBWTBA-UHFFFAOYSA-N
XLogP-0.12
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1,2-dibutylguanidine;nitric acid
CID 161280098
2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
CID 155227498
1-butyl-2-methylguanidine;propane
CID 163254942
1,2-dibutylguanidine;phosphoric acid
CID 166600390
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149
(E)-1-N-butyl-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 140634457
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]-1-oxopentan-2-yl]carbamate
CID 135494338
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856
1-butyl-3-carbamimidoyl-2-propylguanidine;nitric acid
CID 176523620

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-nitroguanidine?
The IUPAC name of 1-butyl-2-nitroguanidine (CID 135996675) is 1-butyl-2-nitroguanidine.
What is the SMILES notation for 1-butyl-2-nitroguanidine?
The canonical SMILES for 1-butyl-2-nitroguanidine is CCCCN/C(N)=N/[N+](=O)[O-].
What is the InChIKey of 1-butyl-2-nitroguanidine?
The InChIKey is KPQHRDFCWBWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4O2/c1-2-3-4-7-5(6)8-9(10)11/h2-4H2,1H3,(H3,6,7,8).
What are the key properties of 1-butyl-2-nitroguanidine?
1-butyl-2-nitroguanidine has a molecular weight of 160.18 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-nitroguanidine is sourced from PubChem (CID 135996675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).