3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide

C13H14N4O4 — CID 106374095

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
SMILESCc1nc(CNc2cc(C(N)=O)ccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C13H14N4O4/c1-7-8(2)21-12(16-7)6-15-10-5-9(13(14)18)3-4-11(10)17(19)20/h3-5,15H,6H2,1-2H3,(H2,14,18)
InChIKeyWDUOWDKNMYFKSA-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.91
Rot. Bonds5

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide (PubChem CID 106374095) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
PubChem CID106374095
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
SMILESCc1nc(CNc2cc(C(N)=O)ccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C13H14N4O4/c1-7-8(2)21-12(16-7)6-15-10-5-9(13(14)18)3-4-11(10)17(19)20/h3-5,15H,6H2,1-2H3,(H2,14,18)
InChIKeyWDUOWDKNMYFKSA-UHFFFAOYSA-N
XLogP1.91
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 106379036
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106378852
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide (CID 106374095) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide is Cc1nc(CNc2cc(C(N)=O)ccc2[N+](=O)[O-])oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide?
The InChIKey is WDUOWDKNMYFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7-8(2)21-12(16-7)6-15-10-5-9(13(14)18)3-4-11(10)17(19)20/h3-5,15H,6H2,1-2H3,(H2,14,18).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide is sourced from PubChem (CID 106374095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).