5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol

C18H17N3O3 — CID 168854483

IUPAC5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol
SMILES[C-]#[N+]c1ccc2c(c1)nc(-c1cc(O)c(O)c(OC)c1)n2CCC
InChIInChI=1S/C18H17N3O3/c1-4-7-21-14-6-5-12(19-2)10-13(14)20-18(21)11-8-15(22)17(23)16(9-11)24-3/h5-6,8-10,22-23H,4,7H2,1,3H3
InChIKeyDGNUNOQMQWZXNH-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.08
Rot. Bonds4

About 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol

5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol (PubChem CID 168854483) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol
PubChem CID168854483
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol
SMILES[C-]#[N+]c1ccc2c(c1)nc(-c1cc(O)c(O)c(OC)c1)n2CCC
InChIInChI=1S/C18H17N3O3/c1-4-7-21-14-6-5-12(19-2)10-13(14)20-18(21)11-8-15(22)17(23)16(9-11)24-3/h5-6,8-10,22-23H,4,7H2,1,3H3
InChIKeyDGNUNOQMQWZXNH-UHFFFAOYSA-N
XLogP4.08
TPSA71.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol (CID 168854483) is 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol is [C-]#[N+]c1ccc2c(c1)nc(-c1cc(O)c(O)c(OC)c1)n2CCC.
What is the InChIKey of 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol?
The InChIKey is DGNUNOQMQWZXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-4-7-21-14-6-5-12(19-2)10-13(14)20-18(21)11-8-15(22)17(23)16(9-11)24-3/h5-6,8-10,22-23H,4,7H2,1,3H3.
What are the key properties of 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol?
5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol has a molecular weight of 323.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-isocyano-1-propylbenzimidazol-2-yl)-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 168854483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).