4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile

C18H13N3O3 — CID 149111771

IUPAC4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
SMILESCc1ccc([N+](=O)[O-])cc1Cc1ncc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C18H13N3O3/c1-12-2-7-16(21(22)23)8-15(12)9-18-20-11-17(24-18)14-5-3-13(10-19)4-6-14/h2-8,11H,9H2,1H3
InChIKeyQXJXRSMTGHUXPL-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.02
Rot. Bonds4

About 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile

4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 149111771) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
PubChem CID149111771
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
SMILESCc1ccc([N+](=O)[O-])cc1Cc1ncc(-c2ccc(C#N)cc2)o1
InChIInChI=1S/C18H13N3O3/c1-12-2-7-16(21(22)23)8-15(12)9-18-20-11-17(24-18)14-5-3-13(10-19)4-6-14/h2-8,11H,9H2,1H3
InChIKeyQXJXRSMTGHUXPL-UHFFFAOYSA-N
XLogP4.02
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.02
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

N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
CID 36587372
4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
CID 162640026
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
2-ethyl-5-nitro-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 86854834
1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
CID 48631870
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
N-[2-[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183419
N-(2-methoxy-5-nitrophenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51314321
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
2-methyl-N-[[5-(2-methyl-5-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181462
2-[5-(2-fluoro-4-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65183289

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile (CID 149111771) is 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile is Cc1ccc([N+](=O)[O-])cc1Cc1ncc(-c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is QXJXRSMTGHUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-12-2-7-16(21(22)23)8-15(12)9-18-20-11-17(24-18)14-5-3-13(10-19)4-6-14/h2-8,11H,9H2,1H3.
What are the key properties of 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 319.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 149111771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).