2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline

C15H12BrN3O3 — CID 91684347

IUPAC2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
SMILESCN(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1Br
InChIInChI=1S/C15H12BrN3O3/c1-18(2)13-5-3-9(7-11(13)16)15-17-12-8-10(19(20)21)4-6-14(12)22-15/h3-8H,1-2H3
InChIKeyVLVKXUIHQMAOCI-UHFFFAOYSA-N
MW362.18 g/mol
LogP4.23
Rot. Bonds3

About 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline

2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline (PubChem CID 91684347) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
PubChem CID91684347
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline
SMILESCN(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1Br
InChIInChI=1S/C15H12BrN3O3/c1-18(2)13-5-3-9(7-11(13)16)15-17-12-8-10(19(20)21)4-6-14(12)22-15/h3-8H,1-2H3
InChIKeyVLVKXUIHQMAOCI-UHFFFAOYSA-N
XLogP4.23
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
CID 177345342
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 3400844
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 91684457
2-methyl-6-(5-nitro-1,3-benzoxazol-2-yl)pyridazin-3-one
CID 118905420
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline (CID 91684347) is 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline is CN(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1Br.
What is the InChIKey of 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is VLVKXUIHQMAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-18(2)13-5-3-9(7-11(13)16)15-17-12-8-10(19(20)21)4-6-14(12)22-15/h3-8H,1-2H3.
What are the key properties of 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline?
2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 362.18 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dimethyl-4-(5-nitro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 91684347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).