isocyanic acid;phosphono dihydrogen phosphate

CH5NO8P2 — CID 88741339

IUPACisocyanic acid;phosphono dihydrogen phosphate
SMILESN=C=O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/CHNO.H4O7P2/c2-1-3;1-8(2,3)7-9(4,5)6/h2H;(H2,1,2,3)(H2,4,5,6)
InChIKeyZSRLSMZLAOFQEE-UHFFFAOYSA-N
MW221.00 g/mol
LogP-0.91
Rot. Bonds2

About isocyanic acid;phosphono dihydrogen phosphate

isocyanic acid;phosphono dihydrogen phosphate (PubChem CID 88741339) has the molecular formula CH5NO8P2 and a molecular weight of 221.00 g/mol. Its IUPAC name is isocyanic acid;phosphono dihydrogen phosphate.

Molecular Properties

Compound Nameisocyanic acid;phosphono dihydrogen phosphate
PubChem CID88741339
Molecular FormulaCH5NO8P2
Molecular Weight221.00 g/mol
Exact Mass220.95
IUPAC Nameisocyanic acid;phosphono dihydrogen phosphate
SMILESN=C=O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/CHNO.H4O7P2/c2-1-3;1-8(2,3)7-9(4,5)6/h2H;(H2,1,2,3)(H2,4,5,6)
InChIKeyZSRLSMZLAOFQEE-UHFFFAOYSA-N
XLogP-0.91
TPSA165.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.00
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethenimine;phosphono dihydrogen phosphate
CID 173349154
isocyanic acid;phosphoric acid
CID 174655162
hafnium;phosphono dihydrogen phosphate
CID 173013366
phosphono dihydrogen phosphate;tellane
CID 174550958
phosphono dihydrogen phosphate;silver
CID 131872547
dialuminum;phosphono dihydrogen phosphate
CID 175801807
azane;hydron;phosphono dihydrogen phosphate
CID 173267420
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
magnesium pyrophosphate hydrate
CID 176515646
copper;phosphono dihydrogen phosphate;phosphoric acid
CID 173436835
manganese;phosphono dihydrogen phosphate;phosphoric acid
CID 174967015
pentacalcium;hydride;phosphono dihydrogen phosphate
CID 173269234

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;phosphono dihydrogen phosphate?
The IUPAC name of isocyanic acid;phosphono dihydrogen phosphate (CID 88741339) is isocyanic acid;phosphono dihydrogen phosphate.
What is the SMILES notation for isocyanic acid;phosphono dihydrogen phosphate?
The canonical SMILES for isocyanic acid;phosphono dihydrogen phosphate is N=C=O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of isocyanic acid;phosphono dihydrogen phosphate?
The InChIKey is ZSRLSMZLAOFQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/CHNO.H4O7P2/c2-1-3;1-8(2,3)7-9(4,5)6/h2H;(H2,1,2,3)(H2,4,5,6).
What are the key properties of isocyanic acid;phosphono dihydrogen phosphate?
isocyanic acid;phosphono dihydrogen phosphate has a molecular weight of 221.00 g/mol, XLogP of -0.91, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;phosphono dihydrogen phosphate is sourced from PubChem (CID 88741339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).