7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide

C16H15FIN5O — CID 58781096

IUPAC7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NN)cc2c(ncn2C)c1F
InChIInChI=1S/C16H15FIN5O/c1-8-5-9(18)3-4-11(8)21-14-10(16(24)22-19)6-12-15(13(14)17)20-7-23(12)2/h3-7,21H,19H2,1-2H3,(H,22,24)
InChIKeyCQHREFJGDPQPEK-UHFFFAOYSA-N
MW439.23 g/mol
LogP2.97
Rot. Bonds3

About 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide

7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide (PubChem CID 58781096) has the molecular formula C16H15FIN5O and a molecular weight of 439.23 g/mol. Its IUPAC name is 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
PubChem CID58781096
Molecular FormulaC16H15FIN5O
Molecular Weight439.23 g/mol
Exact Mass439.03
IUPAC Name7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NN)cc2c(ncn2C)c1F
InChIInChI=1S/C16H15FIN5O/c1-8-5-9(18)3-4-11(8)21-14-10(16(24)22-19)6-12-15(13(14)17)20-7-23(12)2/h3-7,21H,19H2,1-2H3,(H,22,24)
InChIKeyCQHREFJGDPQPEK-UHFFFAOYSA-N
XLogP2.97
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide?
The IUPAC name of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide (CID 58781096) is 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide.
What is the SMILES notation for 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide?
The canonical SMILES for 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide is Cc1cc(I)ccc1Nc1c(C(=O)NN)cc2c(ncn2C)c1F.
What is the InChIKey of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide?
The InChIKey is CQHREFJGDPQPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FIN5O/c1-8-5-9(18)3-4-11(8)21-14-10(16(24)22-19)6-12-15(13(14)17)20-7-23(12)2/h3-7,21H,19H2,1-2H3,(H,22,24).
What are the key properties of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide?
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide has a molecular weight of 439.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide is sourced from PubChem (CID 58781096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).