isocyano hydrogen carbonate

C2HNO3 — CID 20553536

IUPACisocyano hydrogen carbonate
SMILES[C-]#[N+]OC(=O)O
InChIInChI=1S/C2HNO3/c1-3-6-2(4)5/h(H,4,5)
InChIKeyPQOREHBERHPCSS-UHFFFAOYSA-N
MW87.03 g/mol
LogP0.52
Rot. Bonds

About isocyano hydrogen carbonate

isocyano hydrogen carbonate (PubChem CID 20553536) has the molecular formula C2HNO3 and a molecular weight of 87.03 g/mol. Its IUPAC name is isocyano hydrogen carbonate.

Molecular Properties

Compound Nameisocyano hydrogen carbonate
PubChem CID20553536
Molecular FormulaC2HNO3
Molecular Weight87.03 g/mol
Exact Mass87.00
IUPAC Nameisocyano hydrogen carbonate
SMILES[C-]#[N+]OC(=O)O
InChIInChI=1S/C2HNO3/c1-3-6-2(4)5/h(H,4,5)
InChIKeyPQOREHBERHPCSS-UHFFFAOYSA-N
XLogP0.52
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.03
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyano hydrogen carbonate?
The IUPAC name of isocyano hydrogen carbonate (CID 20553536) is isocyano hydrogen carbonate.
What is the SMILES notation for isocyano hydrogen carbonate?
The canonical SMILES for isocyano hydrogen carbonate is [C-]#[N+]OC(=O)O.
What is the InChIKey of isocyano hydrogen carbonate?
The InChIKey is PQOREHBERHPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HNO3/c1-3-6-2(4)5/h(H,4,5).
What are the key properties of isocyano hydrogen carbonate?
isocyano hydrogen carbonate has a molecular weight of 87.03 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyano hydrogen carbonate is sourced from PubChem (CID 20553536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).