[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate

C6H14N4O4 — CID 11217992

IUPAC[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate
SMILESNC(N)=[N+]1CCC[C@@H]1CO.O=[N+]([O-])[O-]
InChIInChI=1S/C6H13N3O.NO3/c7-6(8)9-3-1-2-5(9)4-10;2-1(3)4/h5,10H,1-4H2,(H3,7,8);/q;-1/p+1/t5-;/m1./s1
InChIKeyZBQOVINSHWCFPR-NUBCRITNSA-O
MW206.20 g/mol
LogP-1.81
Rot. Bonds1

About [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate

[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate (PubChem CID 11217992) has the molecular formula C6H14N4O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate.

Molecular Properties

Compound Name[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate
PubChem CID11217992
Molecular FormulaC6H14N4O4
Molecular Weight206.20 g/mol
Exact Mass206.10
IUPAC Name[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate
SMILESNC(N)=[N+]1CCC[C@@H]1CO.O=[N+]([O-])[O-]
InChIInChI=1S/C6H13N3O.NO3/c7-6(8)9-3-1-2-5(9)4-10;2-1(3)4/h5,10H,1-4H2,(H3,7,8);/q;-1/p+1/t5-;/m1./s1
InChIKeyZBQOVINSHWCFPR-NUBCRITNSA-O
XLogP-1.81
TPSA141.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol
CID 11217993
[1-(Diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol
CID 72755724
[1-(Diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol iodide
CID 133663081
[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol iodide
CID 133668601
[(2S)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol iodide
CID 133671016
[(2S)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol
CID 133671017

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate?
The IUPAC name of [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate (CID 11217992) is [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate.
What is the SMILES notation for [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate?
The canonical SMILES for [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate is NC(N)=[N+]1CCC[C@@H]1CO.O=[N+]([O-])[O-].
What is the InChIKey of [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate?
The InChIKey is ZBQOVINSHWCFPR-NUBCRITNSA-O. The full InChI is InChI=1S/C6H13N3O.NO3/c7-6(8)9-3-1-2-5(9)4-10;2-1(3)4/h5,10H,1-4H2,(H3,7,8);/q;-1/p+1/t5-;/m1./s1.
What are the key properties of [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate?
[(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate has a molecular weight of 206.20 g/mol, XLogP of -1.81, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(diaminomethylidene)pyrrolidin-1-ium-2-yl]methanol nitrate is sourced from PubChem (CID 11217992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).