5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine

C13H7Cl2IN2O — CID 103220838

IUPAC5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(-c3ccc(I)c(Cl)c3)nc2cc1Cl
InChIInChI=1S/C13H7Cl2IN2O/c14-7-3-6(1-2-9(7)16)13-18-11-4-8(15)10(17)5-12(11)19-13/h1-5H,17H2
InChIKeySXOZBDPCORPZQG-UHFFFAOYSA-N
MW405.02 g/mol
LogP4.99
Rot. Bonds1

About 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine

5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine (PubChem CID 103220838) has the molecular formula C13H7Cl2IN2O and a molecular weight of 405.02 g/mol. Its IUPAC name is 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
PubChem CID103220838
Molecular FormulaC13H7Cl2IN2O
Molecular Weight405.02 g/mol
Exact Mass403.90
IUPAC Name5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(-c3ccc(I)c(Cl)c3)nc2cc1Cl
InChIInChI=1S/C13H7Cl2IN2O/c14-7-3-6(1-2-9(7)16)13-18-11-4-8(15)10(17)5-12(11)19-13/h1-5H,17H2
InChIKeySXOZBDPCORPZQG-UHFFFAOYSA-N
XLogP4.99
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.02
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
CID 113331594
5-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-6-amine
CID 115539701
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
5-chloro-2-(5-methylfuran-3-yl)-1,3-benzoxazol-6-amine
CID 114820837
2-(3-bromo-5-chlorophenyl)-5-chloro-1,3-benzoxazol-6-amine
CID 107939135
4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 82720762
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
2-chloro-4-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50874432
4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
5-chloro-2-(3-chloro-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 107096884
5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 103213614

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine (CID 103220838) is 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine is Nc1cc2oc(-c3ccc(I)c(Cl)c3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is SXOZBDPCORPZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2IN2O/c14-7-3-6(1-2-9(7)16)13-18-11-4-8(15)10(17)5-12(11)19-13/h1-5H,17H2.
What are the key properties of 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine?
5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine has a molecular weight of 405.02 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 103220838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).