5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline

C11H10BrN3O3 — CID 65341784

IUPAC5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
SMILESCc1cc(CNc2cc(Br)ccc2[N+](=O)[O-])no1
InChIInChI=1S/C11H10BrN3O3/c1-7-4-9(14-18-7)6-13-10-5-8(12)2-3-11(10)15(16)17/h2-5,13H,6H2,1H3
InChIKeyIIHPTDXZPAGNQL-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.27
Rot. Bonds4

About 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline

5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline (PubChem CID 65341784) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
PubChem CID65341784
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
SMILESCc1cc(CNc2cc(Br)ccc2[N+](=O)[O-])no1
InChIInChI=1S/C11H10BrN3O3/c1-7-4-9(14-18-7)6-13-10-5-8(12)2-3-11(10)15(16)17/h2-5,13H,6H2,1H3
InChIKeyIIHPTDXZPAGNQL-UHFFFAOYSA-N
XLogP3.27
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}

Analyze 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749195
5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587
1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80814125
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152
5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133388625
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
2-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline (CID 65341784) is 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline is Cc1cc(CNc2cc(Br)ccc2[N+](=O)[O-])no1.
What is the InChIKey of 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is IIHPTDXZPAGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-7-4-9(14-18-7)6-13-10-5-8(12)2-3-11(10)15(16)17/h2-5,13H,6H2,1H3.
What are the key properties of 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline?
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 312.12 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 65341784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).