(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol

C13H13ClINO — CID 114273349

IUPAC(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
SMILESCc1c[nH]c(C(O)c2ccc(I)c(Cl)c2)c1C
InChIInChI=1S/C13H13ClINO/c1-7-6-16-12(8(7)2)13(17)9-3-4-11(15)10(14)5-9/h3-6,13,16-17H,1-2H3
InChIKeyDVAJTZIDNZTBTF-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.97
Rot. Bonds2

About (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol

(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol (PubChem CID 114273349) has the molecular formula C13H13ClINO and a molecular weight of 361.61 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
PubChem CID114273349
Molecular FormulaC13H13ClINO
Molecular Weight361.61 g/mol
Exact Mass360.97
IUPAC Name(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
SMILESCc1c[nH]c(C(O)c2ccc(I)c(Cl)c2)c1C
InChIInChI=1S/C13H13ClINO/c1-7-6-16-12(8(7)2)13(17)9-3-4-11(15)10(14)5-9/h3-6,13,16-17H,1-2H3
InChIKeyDVAJTZIDNZTBTF-UHFFFAOYSA-N
XLogP3.97
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
CID 114273340
(3-chloro-4-iodophenyl)-(2,4,5-trimethylphenyl)methanol
CID 103216864
(3-chloro-4-iodophenyl)-(3-fluoro-5-methylphenyl)methanol
CID 103216999
(3-chloro-4-iodophenyl)-(2,3,5,6-tetramethylphenyl)methanamine
CID 103219936
(3-chloro-4-iodophenyl)-(1-methylpyrazol-4-yl)methanol
CID 103216660
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
(3-chloro-4-iodophenyl)-(2,3,4-trifluorophenyl)methanol
CID 103216802
(3-chloro-4-iodophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanol
CID 112744845
(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methanol
CID 103217178
(5-bromo-2-methoxyphenyl)-(3-chloro-4-iodophenyl)methanol
CID 103210037
1-(2-chloro-4,5-dimethylphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220536
2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-1-iodobenzene
CID 103210747

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
The IUPAC name of (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol (CID 114273349) is (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
The canonical SMILES for (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol is Cc1c[nH]c(C(O)c2ccc(I)c(Cl)c2)c1C.
What is the InChIKey of (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
The InChIKey is DVAJTZIDNZTBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO/c1-7-6-16-12(8(7)2)13(17)9-3-4-11(15)10(14)5-9/h3-6,13,16-17H,1-2H3.
What are the key properties of (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
(3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol has a molecular weight of 361.61 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol is sourced from PubChem (CID 114273349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).