3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid

C19H14N2O6 — CID 139964463

IUPAC3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid
SMILESCC(C)(c1cc(OC#N)cc(C(=O)O)c1)c1cc(OC#N)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O6/c1-19(2,13-3-11(17(22)23)5-15(7-13)26-9-20)14-4-12(18(24)25)6-16(8-14)27-10-21/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyRGMZZQMVWVLIPK-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.13
Rot. Bonds6

About 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid

3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid (PubChem CID 139964463) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid
PubChem CID139964463
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid
SMILESCC(C)(c1cc(OC#N)cc(C(=O)O)c1)c1cc(OC#N)cc(C(=O)O)c1
InChIInChI=1S/C19H14N2O6/c1-19(2,13-3-11(17(22)23)5-15(7-13)26-9-20)14-4-12(18(24)25)6-16(8-14)27-10-21/h3-8H,1-2H3,(H,22,23)(H,24,25)
InChIKeyRGMZZQMVWVLIPK-UHFFFAOYSA-N
XLogP3.13
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid?
The IUPAC name of 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid (CID 139964463) is 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid.
What is the SMILES notation for 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid?
The canonical SMILES for 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid is CC(C)(c1cc(OC#N)cc(C(=O)O)c1)c1cc(OC#N)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid?
The InChIKey is RGMZZQMVWVLIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O6/c1-19(2,13-3-11(17(22)23)5-15(7-13)26-9-20)14-4-12(18(24)25)6-16(8-14)27-10-21/h3-8H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid?
3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid has a molecular weight of 366.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxy-5-cyanatophenyl)propan-2-yl]-5-cyanatobenzoic acid is sourced from PubChem (CID 139964463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).