3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide

C14H10BrIN2O2 — CID 91540017

IUPAC3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide
SMILESO=C1C=CC(Br)=CC1C(=O)NN=Cc1cccc(I)c1
InChIInChI=1S/C14H10BrIN2O2/c15-10-4-5-13(19)12(7-10)14(20)18-17-8-9-2-1-3-11(16)6-9/h1-8,12H,(H,18,20)
InChIKeyXOOUSBXFCOLNQD-UHFFFAOYSA-N
MW445.05 g/mol
LogP2.78
Rot. Bonds3

About 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide

3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide (PubChem CID 91540017) has the molecular formula C14H10BrIN2O2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide
PubChem CID91540017
Molecular FormulaC14H10BrIN2O2
Molecular Weight445.05 g/mol
Exact Mass443.90
IUPAC Name3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide
SMILESO=C1C=CC(Br)=CC1C(=O)NN=Cc1cccc(I)c1
InChIInChI=1S/C14H10BrIN2O2/c15-10-4-5-13(19)12(7-10)14(20)18-17-8-9-2-1-3-11(16)6-9/h1-8,12H,(H,18,20)
InChIKeyXOOUSBXFCOLNQD-UHFFFAOYSA-N
XLogP2.78
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-N-[(E)-(3-iodophenyl)methylideneamino]benzamide
CID 58811449
ethyl 2-[2-[(3-iodophenyl)methylidene]hydrazinyl]-2-oxoacetate
CID 5039258
(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
CID 98155129
N-[(3-iodophenyl)methylideneamino]pyridine-4-carboxamide
CID 1379950
N-[(Z)-(3-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5414194
(2S)-2-(4-bromophenoxy)-N-[(Z)-(3-iodophenyl)methylideneamino]propanamide
CID 28839263
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(3-iodophenyl)methylideneamino]acetamide
CID 4027319
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-iodobenzamide
CID 137020316
N-[(3-bromophenyl)methylideneamino]-2-hydroxy-5-iodobenzamide
CID 2253634
2-(4-fluoroanilino)-N-[(Z)-(3-iodophenyl)methylideneamino]acetamide
CID 126361431
3-iodo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5499709
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodophenyl)methylideneamino]acetamide
CID 99944759

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide (CID 91540017) is 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide is O=C1C=CC(Br)=CC1C(=O)NN=Cc1cccc(I)c1.
What is the InChIKey of 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is XOOUSBXFCOLNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O2/c15-10-4-5-13(19)12(7-10)14(20)18-17-8-9-2-1-3-11(16)6-9/h1-8,12H,(H,18,20).
What are the key properties of 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide?
3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 445.05 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 91540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).