2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole

C14H9IN2O3 — CID 91675089

IUPAC2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
SMILESCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1I
InChIInChI=1S/C14H9IN2O3/c1-8-2-3-9(6-11(8)15)14-16-12-5-4-10(17(18)19)7-13(12)20-14/h2-7H,1H3
InChIKeyYUVOATQYTZESJA-UHFFFAOYSA-N
MW380.14 g/mol
LogP4.32
Rot. Bonds2

About 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole

2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole (PubChem CID 91675089) has the molecular formula C14H9IN2O3 and a molecular weight of 380.14 g/mol. Its IUPAC name is 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
PubChem CID91675089
Molecular FormulaC14H9IN2O3
Molecular Weight380.14 g/mol
Exact Mass379.97
IUPAC Name2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
SMILESCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1I
InChIInChI=1S/C14H9IN2O3/c1-8-2-3-9(6-11(8)15)14-16-12-5-4-10(17(18)19)7-13(12)20-14/h2-7H,1H3
InChIKeyYUVOATQYTZESJA-UHFFFAOYSA-N
XLogP4.32
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
6-nitro-2-(1,3-thiazol-5-yl)-1,3-benzoxazole
CID 71662777
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole
CID 11133699
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole (CID 91675089) is 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole is Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1I.
What is the InChIKey of 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole?
The InChIKey is YUVOATQYTZESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O3/c1-8-2-3-9(6-11(8)15)14-16-12-5-4-10(17(18)19)7-13(12)20-14/h2-7H,1H3.
What are the key properties of 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole?
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole has a molecular weight of 380.14 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 91675089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).