3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid

C14H14Cl2INO3 — CID 63042553

IUPAC3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C14H14Cl2INO3/c15-8-5-10(12(17)11(16)6-8)13(19)18-9-3-1-2-7(4-9)14(20)21/h5-7,9H,1-4H2,(H,18,19)(H,20,21)
InChIKeyKMIIJYBAEVVBJT-UHFFFAOYSA-N
MW442.08 g/mol
LogP3.97
Rot. Bonds3

About 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid

3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63042553) has the molecular formula C14H14Cl2INO3 and a molecular weight of 442.08 g/mol. Its IUPAC name is 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63042553
Molecular FormulaC14H14Cl2INO3
Molecular Weight442.08 g/mol
Exact Mass440.94
IUPAC Name3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C14H14Cl2INO3/c15-8-5-10(12(17)11(16)6-8)13(19)18-9-3-1-2-7(4-9)14(20)21/h5-7,9H,1-4H2,(H,18,19)(H,20,21)
InChIKeyKMIIJYBAEVVBJT-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.08
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
N-(1-benzylpiperidin-4-yl)-3,5-dichloro-2-iodobenzamide
CID 26691477
3-[(2,5-dimethylthiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 55147878
3-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66031335
3-[(3-amino-4-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63042958
3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 81454437
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103932797
3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide
CID 114630703
3-[(5-iodothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 79685648
3,5-dichloro-N-cyclopentadecyl-2-hydroxybenzamide
CID 72547632

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid (CID 63042553) is 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is KMIIJYBAEVVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2INO3/c15-8-5-10(12(17)11(16)6-8)13(19)18-9-3-1-2-7(4-9)14(20)21/h5-7,9H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid?
3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 442.08 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).