N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide

C14H9ClINO3 — CID 39728188

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCO2)c1ccc(I)cc1
InChIInChI=1S/C14H9ClINO3/c15-10-5-12-13(20-7-19-12)6-11(10)17-14(18)8-1-3-9(16)4-2-8/h1-6H,7H2,(H,17,18)
InChIKeyFCNBTXKJUNWIBM-UHFFFAOYSA-N
MW401.59 g/mol
LogP3.93
Rot. Bonds2

About N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide

N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide (PubChem CID 39728188) has the molecular formula C14H9ClINO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
PubChem CID39728188
Molecular FormulaC14H9ClINO3
Molecular Weight401.59 g/mol
Exact Mass400.93
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
SMILESO=C(Nc1cc2c(cc1Cl)OCO2)c1ccc(I)cc1
InChIInChI=1S/C14H9ClINO3/c15-10-5-12-13(20-7-19-12)6-11(10)17-14(18)8-1-3-9(16)4-2-8/h1-6H,7H2,(H,17,18)
InChIKeyFCNBTXKJUNWIBM-UHFFFAOYSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
N-(6-chloro-1,3-benzodioxol-5-yl)-6-methylpyridine-3-carboxamide
CID 18158591
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfinylbenzamide
CID 51278846
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
6-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)pyrazine-2-carboxamide
CID 107260856
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-prop-2-enoxybenzamide
CID 39821289
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
2-bromo-N-(6-chloro-1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 80973088

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide (CID 39728188) is N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide is O=C(Nc1cc2c(cc1Cl)OCO2)c1ccc(I)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide?
The InChIKey is FCNBTXKJUNWIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClINO3/c15-10-5-12-13(20-7-19-12)6-11(10)17-14(18)8-1-3-9(16)4-2-8/h1-6H,7H2,(H,17,18).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide has a molecular weight of 401.59 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide is sourced from PubChem (CID 39728188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).