N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide

C16H13IN2O4 — CID 87843314

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
SMILESO=CN(C(=O)Nc1cccc(I)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13IN2O4/c17-11-2-1-3-12(8-11)18-16(21)19(10-20)13-4-5-14-15(9-13)23-7-6-22-14/h1-5,8-10H,6-7H2,(H,18,21)
InChIKeyKZDPHPCYRRSROY-UHFFFAOYSA-N
MW424.19 g/mol
LogP3.26
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide (PubChem CID 87843314) has the molecular formula C16H13IN2O4 and a molecular weight of 424.19 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
PubChem CID87843314
Molecular FormulaC16H13IN2O4
Molecular Weight424.19 g/mol
Exact Mass423.99
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
SMILESO=CN(C(=O)Nc1cccc(I)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13IN2O4/c17-11-2-1-3-12(8-11)18-16(21)19(10-20)13-4-5-14-15(9-13)23-7-6-22-14/h1-5,8-10H,6-7H2,(H,18,21)
InChIKeyKZDPHPCYRRSROY-UHFFFAOYSA-N
XLogP3.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-phenylphenyl)carbamoyl]formamide
CID 87843803
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
CID 87843542
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-iodo-2-methylphenyl)carbamoyl]formamide
CID 87844318
N-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)formamide
CID 22647661
N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-N-(2-iodophenyl)formamide
CID 22647651
N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide
CID 87890265
N-[(2,4-dichlorophenyl)carbamoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide
CID 87843944
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
CID 87890643
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
CID 87843493
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide
CID 22245940
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide (CID 87843314) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide is O=CN(C(=O)Nc1cccc(I)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide?
The InChIKey is KZDPHPCYRRSROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O4/c17-11-2-1-3-12(8-11)18-16(21)19(10-20)13-4-5-14-15(9-13)23-7-6-22-14/h1-5,8-10H,6-7H2,(H,18,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide has a molecular weight of 424.19 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide is sourced from PubChem (CID 87843314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).