4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one

C16H14I2N2O — CID 68780891

IUPAC4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(I)ccc2[nH]1.Nc1ccc(I)cc1
InChIInChI=1S/C10H8INO.C6H6IN/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6;7-5-1-3-6(8)4-2-5/h2-5H,1H3,(H,12,13);1-4H,8H2
InChIKeyKHWBLMPNBORKGH-UHFFFAOYSA-N
MW504.11 g/mol
LogP4.31
Rot. Bonds

About 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one

4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one (PubChem CID 68780891) has the molecular formula C16H14I2N2O and a molecular weight of 504.11 g/mol. Its IUPAC name is 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one
PubChem CID68780891
Molecular FormulaC16H14I2N2O
Molecular Weight504.11 g/mol
Exact Mass503.92
IUPAC Name4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(I)ccc2[nH]1.Nc1ccc(I)cc1
InChIInChI=1S/C10H8INO.C6H6IN/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6;7-5-1-3-6(8)4-2-5/h2-5H,1H3,(H,12,13);1-4H,8H2
InChIKeyKHWBLMPNBORKGH-UHFFFAOYSA-N
XLogP4.31
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.11
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benodanil
CID 27195
4-Hydroxyquinoline
CID 69141
Acridone
CID 2015
2-Heptyl-4-hydroxyquinoline
CID 164974
N-Methylacridone
CID 69751
2-Phenylamino-1,4-naphthoquinone
CID 81124
2-Methylquinolin-4-ol
CID 69089
2-Phenyl-4-oxohydroquinoline
CID 161091
Q182 4-Anilino-1,2-naphthoquinone
CID 344131
Aurachin D
CID 6124753
2-heptyl-4-hydroxyquinoline N-oxide
CID 1561
2-Undecyl-4(1H)-quinolone
CID 10063343

Frequently Asked Questions

What is the IUPAC name of 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one?
The IUPAC name of 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one (CID 68780891) is 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one is Cc1cc(=O)c2cc(I)ccc2[nH]1.Nc1ccc(I)cc1.
What is the InChIKey of 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one?
The InChIKey is KHWBLMPNBORKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO.C6H6IN/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6;7-5-1-3-6(8)4-2-5/h2-5H,1H3,(H,12,13);1-4H,8H2.
What are the key properties of 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one?
4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one has a molecular weight of 504.11 g/mol, XLogP of 4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 68780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).