5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

C16H13Br2N3O3 — CID 1128774

IUPAC5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIInChI=1S/C16H13Br2N3O3/c1-2-24-13-6-10(17)14(18)9(15(13)22)7-19-8-3-4-11-12(5-8)21-16(23)20-11/h3-7,22H,2H2,1H3,(H2,20,21,23)/b19-7+
InChIKeyCWDLJPOSYGJLKO-FBCYGCLPSA-N
MW455.11 g/mol
LogP4.24
Rot. Bonds4

About 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 1128774) has the molecular formula C16H13Br2N3O3 and a molecular weight of 455.11 g/mol. Its IUPAC name is 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID1128774
Molecular FormulaC16H13Br2N3O3
Molecular Weight455.11 g/mol
Exact Mass452.93
IUPAC Name5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIInChI=1S/C16H13Br2N3O3/c1-2-24-13-6-10(17)14(18)9(15(13)22)7-19-8-3-4-11-12(5-8)21-16(23)20-11/h3-7,22H,2H2,1H3,(H2,20,21,23)/b19-7+
InChIKeyCWDLJPOSYGJLKO-FBCYGCLPSA-N
XLogP4.24
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.11
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 1128774) is 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O.
What is the InChIKey of 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CWDLJPOSYGJLKO-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H13Br2N3O3/c1-2-24-13-6-10(17)14(18)9(15(13)22)7-19-8-3-4-11-12(5-8)21-16(23)20-11/h3-7,22H,2H2,1H3,(H2,20,21,23)/b19-7+.
What are the key properties of 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 455.11 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 1128774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).