CID 72724003

C14H9N4O2 — CID 72724003

IUPAC—
SMILESCC(C)(C)OC(=O)[C]1[C](C#N)[C](C#N)[C](C#N)[C]1C#N
InChIInChI=1S/C14H9N4O2/c1-14(2,3)20-13(19)12-10(6-17)8(4-15)9(5-16)11(12)7-18/h1-3H3
InChIKeyLUESQKGRSMHKFS-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.31
Rot. Bonds1

About CID 72724003

CID 72724003 (PubChem CID 72724003) has the molecular formula C14H9N4O2 and a molecular weight of 265.25 g/mol.

Molecular Properties

Compound NameCID 72724003
PubChem CID72724003
Molecular FormulaC14H9N4O2
Molecular Weight265.25 g/mol
Exact Mass265.07
IUPAC Name—
SMILESCC(C)(C)OC(=O)[C]1[C](C#N)[C](C#N)[C](C#N)[C]1C#N
InChIInChI=1S/C14H9N4O2/c1-14(2,3)20-13(19)12-10(6-17)8(4-15)9(5-16)11(12)7-18/h1-3H3
InChIKeyLUESQKGRSMHKFS-UHFFFAOYSA-N
XLogP1.31
TPSA121.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
tert-butyl 3-chloro-6-cyanopyridine-2-carboxylate
CID 163275997
tert-butyl 2-cyano-3-methylimidazole-4-carboxylate
CID 11275780
tert-butyl 3-cyano-2-iodobenzoate
CID 141156234
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 59765522
tert-butyl 4-cyano-5-hydrazinylthiophene-2-carboxylate
CID 11622817
tert-butyl 2-amino-4-cyanopyridine-3-carboxylate
CID 57364515
tert-butyl 3-(2-cyanoethenyl)benzoate
CID 169484256
tert-butyl 2-cyano-4-ethenylbenzoate
CID 86675120

Frequently Asked Questions

What is the IUPAC name of CID 72724003?
The IUPAC name of CID 72724003 (CID 72724003) is not available.
What is the SMILES notation for CID 72724003?
The canonical SMILES for CID 72724003 is CC(C)(C)OC(=O)[C]1[C](C#N)[C](C#N)[C](C#N)[C]1C#N.
What is the InChIKey of CID 72724003?
The InChIKey is LUESQKGRSMHKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4O2/c1-14(2,3)20-13(19)12-10(6-17)8(4-15)9(5-16)11(12)7-18/h1-3H3.
What are the key properties of CID 72724003?
CID 72724003 has a molecular weight of 265.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72724003 is sourced from PubChem (CID 72724003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).