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

C17H14ClN3O3 — CID 36587372

IUPACN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14ClN3O3/c1-11-2-7-14(21(22)23)8-15(11)19-10-17-20-9-16(24-17)12-3-5-13(18)6-4-12/h2-9,19H,10H2,1H3
InChIKeyFEYNMPJKMLGMNJ-UHFFFAOYSA-N
MW343.77 g/mol
LogP4.82
Rot. Bonds5

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

N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline (PubChem CID 36587372) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
PubChem CID36587372
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC NameN-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H14ClN3O3/c1-11-2-7-14(21(22)23)8-15(11)19-10-17-20-9-16(24-17)12-3-5-13(18)6-4-12/h2-9,19H,10H2,1H3
InChIKeyFEYNMPJKMLGMNJ-UHFFFAOYSA-N
XLogP4.82
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.82
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

N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
CID 36587627
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
CID 149111771
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
2-methyl-N-[[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181462
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
3-chloro-N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyaniline
CID 86845217
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine;hydrochloride
CID 3049285
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 71979897

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline (CID 36587372) is N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline?
The InChIKey is FEYNMPJKMLGMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-11-2-7-14(21(22)23)8-15(11)19-10-17-20-9-16(24-17)12-3-5-13(18)6-4-12/h2-9,19H,10H2,1H3.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline?
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline has a molecular weight of 343.77 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 36587372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).