N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide

C15H10ClIN2O4 — CID 39714374

IUPACN'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(Cl)cc1I)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClIN2O4/c16-9-2-3-10(11(17)6-9)15(21)19-18-14(20)8-1-4-12-13(5-8)23-7-22-12/h1-6H,7H2,(H,18,20)(H,19,21)
InChIKeyVQUNZVJYEBSYTQ-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.75
Rot. Bonds2

About N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide

N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide (PubChem CID 39714374) has the molecular formula C15H10ClIN2O4 and a molecular weight of 444.61 g/mol. Its IUPAC name is N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide
PubChem CID39714374
Molecular FormulaC15H10ClIN2O4
Molecular Weight444.61 g/mol
Exact Mass443.94
IUPAC NameN'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc(Cl)cc1I)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10ClIN2O4/c16-9-2-3-10(11(17)6-9)15(21)19-18-14(20)8-1-4-12-13(5-8)23-7-22-12/h1-6H,7H2,(H,18,20)(H,19,21)
InChIKeyVQUNZVJYEBSYTQ-UHFFFAOYSA-N
XLogP2.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
N'-(4-chloro-2-iodobenzoyl)-3,4-dimethoxybenzohydrazide
CID 39714334
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 4789099
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carbohydrazide
CID 11740089
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
CID 49014753

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide (CID 39714374) is N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide is O=C(NNC(=O)c1ccc(Cl)cc1I)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is VQUNZVJYEBSYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClIN2O4/c16-9-2-3-10(11(17)6-9)15(21)19-18-14(20)8-1-4-12-13(5-8)23-7-22-12/h1-6H,7H2,(H,18,20)(H,19,21).
What are the key properties of N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide?
N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 444.61 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 39714374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).