3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline

C14H10Br2N2O — CID 95910789

IUPAC3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc(Br)c2oc(-c3ccc(N)cc3Br)nc2c1
InChIInChI=1S/C14H10Br2N2O/c1-7-4-11(16)13-12(5-7)18-14(19-13)9-3-2-8(17)6-10(9)15/h2-6H,17H2,1H3
InChIKeyRMVXCASYKFHETG-UHFFFAOYSA-N
MW382.06 g/mol
LogP4.91
Rot. Bonds1

About 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline

3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 95910789) has the molecular formula C14H10Br2N2O and a molecular weight of 382.06 g/mol. Its IUPAC name is 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
PubChem CID95910789
Molecular FormulaC14H10Br2N2O
Molecular Weight382.06 g/mol
Exact Mass379.92
IUPAC Name3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc(Br)c2oc(-c3ccc(N)cc3Br)nc2c1
InChIInChI=1S/C14H10Br2N2O/c1-7-4-11(16)13-12(5-7)18-14(19-13)9-3-2-8(17)6-10(9)15/h2-6H,17H2,1H3
InChIKeyRMVXCASYKFHETG-UHFFFAOYSA-N
XLogP4.91
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.06
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 95910791
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
7-bromo-5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 51983742
3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 95910795
7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
CID 51983759
5,7-dibromo-2-(3,5-dimethylphenyl)-1,3-benzoxazol-6-amine
CID 95911077
7-bromo-2-(3-chloro-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 51983755
7-bromo-2-(3-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 82095605
7-bromo-2-chloro-5-methyl-1,3-benzoxazole
CID 62369365
(7-bromo-5-methyl-1,3-benzoxazol-2-yl)hydrazine
CID 82231953
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 95910793
4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50849277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline (CID 95910789) is 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline is Cc1cc(Br)c2oc(-c3ccc(N)cc3Br)nc2c1.
What is the InChIKey of 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is RMVXCASYKFHETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O/c1-7-4-11(16)13-12(5-7)18-14(19-13)9-3-2-8(17)6-10(9)15/h2-6H,17H2,1H3.
What are the key properties of 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline?
3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 382.06 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 95910789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).