4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline

C12H11Cl2N3O3 — CID 106373420

IUPAC4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCCc1cnc(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H11Cl2N3O3/c1-2-7-5-16-12(20-7)6-15-10-3-8(13)9(14)4-11(10)17(18)19/h3-5,15H,2,6H2,1H3
InChIKeyMZBMVONELHTSPJ-UHFFFAOYSA-N
MW316.14 g/mol
LogP4.06
Rot. Bonds5

About 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline

4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (PubChem CID 106373420) has the molecular formula C12H11Cl2N3O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
PubChem CID106373420
Molecular FormulaC12H11Cl2N3O3
Molecular Weight316.14 g/mol
Exact Mass315.02
IUPAC Name4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
SMILESCCc1cnc(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H11Cl2N3O3/c1-2-7-5-16-12(20-7)6-15-10-3-8(13)9(14)4-11(10)17(18)19/h3-5,15H,2,6H2,1H3
InChIKeyMZBMVONELHTSPJ-UHFFFAOYSA-N
XLogP4.06
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 54.06
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'}

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Related Compounds

4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 106373391
4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 106373592
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106378473
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511
1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275304
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline (CID 106373420) is 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is CCc1cnc(CNc2cc(Cl)c(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is MZBMVONELHTSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3/c1-2-7-5-16-12(20-7)6-15-10-3-8(13)9(14)4-11(10)17(18)19/h3-5,15H,2,6H2,1H3.
What are the key properties of 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline?
4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 316.14 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 106373420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).