isocyanic acid;pentanedioic acid

C6H9NO5 — CID 172714238

IUPACisocyanic acid;pentanedioic acid
SMILESN=C=O.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.CHNO/c6-4(7)2-1-3-5(8)9;2-1-3/h1-3H2,(H,6,7)(H,8,9);2H
InChIKeyFQOAJMILFRQQMM-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.23
Rot. Bonds4

About isocyanic acid;pentanedioic acid

isocyanic acid;pentanedioic acid (PubChem CID 172714238) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is isocyanic acid;pentanedioic acid.

Molecular Properties

Compound Nameisocyanic acid;pentanedioic acid
PubChem CID172714238
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Nameisocyanic acid;pentanedioic acid
SMILESN=C=O.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.CHNO/c6-4(7)2-1-3-5(8)9;2-1-3/h1-3H2,(H,6,7)(H,8,9);2H
InChIKeyFQOAJMILFRQQMM-UHFFFAOYSA-N
XLogP0.23
TPSA115.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;hexanoic acid;isocyanic acid
CID 173114649
erbium;pentanedioic acid
CID 87931794
azane;bis(pentanedioic acid)
CID 138524332
pentanedioic acid;stibane
CID 173344083
CID 87067075
CID 87067075
isocyanic acid;undec-10-enoic acid
CID 172822510
isocyanic acid;methane;non-8-enoic acid
CID 174797729
chloromethane;pentanedioic acid
CID 159659659
hydrazine;pentanedioic acid;dihydrate
CID 172730564
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;pentanedioic acid?
The IUPAC name of isocyanic acid;pentanedioic acid (CID 172714238) is isocyanic acid;pentanedioic acid.
What is the SMILES notation for isocyanic acid;pentanedioic acid?
The canonical SMILES for isocyanic acid;pentanedioic acid is N=C=O.O=C(O)CCCC(=O)O.
What is the InChIKey of isocyanic acid;pentanedioic acid?
The InChIKey is FQOAJMILFRQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.CHNO/c6-4(7)2-1-3-5(8)9;2-1-3/h1-3H2,(H,6,7)(H,8,9);2H.
What are the key properties of isocyanic acid;pentanedioic acid?
isocyanic acid;pentanedioic acid has a molecular weight of 175.14 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;pentanedioic acid is sourced from PubChem (CID 172714238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).