1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea

C14H17ClN4O4 — CID 14627707

IUPAC1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)NCCCl)C1O
InChIInChI=1S/C14H17ClN4O4/c1-14(2)12(20)11(17-13(21)16-4-3-15)7-5-8-9(19-23-18-8)6-10(7)22-14/h5-6,11-12,20H,3-4H2,1-2H3,(H2,16,17,21)
InChIKeyDPPRKNVFWYZXQB-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.33
Rot. Bonds3

About 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea

1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea (PubChem CID 14627707) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea
PubChem CID14627707
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea
SMILESCC1(C)Oc2cc3nonc3cc2C(NC(=O)NCCCl)C1O
InChIInChI=1S/C14H17ClN4O4/c1-14(2)12(20)11(17-13(21)16-4-3-15)7-5-8-9(19-23-18-8)6-10(7)22-14/h5-6,11-12,20H,3-4H2,1-2H3,(H2,16,17,21)
InChIKeyDPPRKNVFWYZXQB-UHFFFAOYSA-N
XLogP1.33
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea (CID 14627707) is 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea is CC1(C)Oc2cc3nonc3cc2C(NC(=O)NCCCl)C1O.
What is the InChIKey of 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
The InChIKey is DPPRKNVFWYZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c1-14(2)12(20)11(17-13(21)16-4-3-15)7-5-8-9(19-23-18-8)6-10(7)22-14/h5-6,11-12,20H,3-4H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea?
1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea has a molecular weight of 340.77 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)urea is sourced from PubChem (CID 14627707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).