N-nitro-1-propoxymethanimidic acid

C4H8N2O4 — CID 175684402

IUPACN-nitro-1-propoxymethanimidic acid
SMILESCCCOC(O)=N[N+](=O)[O-]
InChIInChI=1S/C4H8N2O4/c1-2-3-10-4(7)5-6(8)9/h2-3H2,1H3,(H,5,7)
InChIKeyGLZQEMOBLDPHOM-UHFFFAOYSA-N
MW148.12 g/mol
LogP0.52
Rot. Bonds3

About N-nitro-1-propoxymethanimidic acid

N-nitro-1-propoxymethanimidic acid (PubChem CID 175684402) has the molecular formula C4H8N2O4 and a molecular weight of 148.12 g/mol. Its IUPAC name is N-nitro-1-propoxymethanimidic acid.

Molecular Properties

Compound NameN-nitro-1-propoxymethanimidic acid
PubChem CID175684402
Molecular FormulaC4H8N2O4
Molecular Weight148.12 g/mol
Exact Mass148.05
IUPAC NameN-nitro-1-propoxymethanimidic acid
SMILESCCCOC(O)=N[N+](=O)[O-]
InChIInChI=1S/C4H8N2O4/c1-2-3-10-4(7)5-6(8)9/h2-3H2,1H3,(H,5,7)
InChIKeyGLZQEMOBLDPHOM-UHFFFAOYSA-N
XLogP0.52
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.52
H-Bond Donors ≤ 51
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

ethyl N,N-dimethyl-N'-nitrocarbamimidate
CID 87633154
N'-nitroethanimidamide
CID 90887679
propyl 3-hydroxy-2-nitropentanoate
CID 57314739
propyl (E)-3-nitrobut-2-enoate
CID 71606784
1-butyl-2-nitroguanidine
CID 135996675
magnesium propyl carbonate
CID 22154995
calcium propyl carbonate
CID 158672692
1-(1,2,2-tripropoxyethenoxy)propane
CID 12561622
1-ethoxy-2-nitroethenol
CID 58981274
propyl 2-hydroxyiminopropanoate
CID 139796274
1-(nitromethoxy)propane
CID 126717739
butane;ethanamine;bis(nitric acid)
CID 175325430

Frequently Asked Questions

What is the IUPAC name of N-nitro-1-propoxymethanimidic acid?
The IUPAC name of N-nitro-1-propoxymethanimidic acid (CID 175684402) is N-nitro-1-propoxymethanimidic acid.
What is the SMILES notation for N-nitro-1-propoxymethanimidic acid?
The canonical SMILES for N-nitro-1-propoxymethanimidic acid is CCCOC(O)=N[N+](=O)[O-].
What is the InChIKey of N-nitro-1-propoxymethanimidic acid?
The InChIKey is GLZQEMOBLDPHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O4/c1-2-3-10-4(7)5-6(8)9/h2-3H2,1H3,(H,5,7).
What are the key properties of N-nitro-1-propoxymethanimidic acid?
N-nitro-1-propoxymethanimidic acid has a molecular weight of 148.12 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-nitro-1-propoxymethanimidic acid is sourced from PubChem (CID 175684402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).