4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid

C13H13N3O5 — CID 106372970

IUPAC4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
SMILESCCc1cnc(CNc2ccc(C(=O)O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O5/c1-2-9-6-15-12(21-9)7-14-10-4-3-8(13(17)18)5-11(10)16(19)20/h3-6,14H,2,7H2,1H3,(H,17,18)
InChIKeyOWYWLLVIUXOMGR-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.46
Rot. Bonds6

About 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid

4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid (PubChem CID 106372970) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
PubChem CID106372970
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
SMILESCCc1cnc(CNc2ccc(C(=O)O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13N3O5/c1-2-9-6-15-12(21-9)7-14-10-4-3-8(13(17)18)5-11(10)16(19)20/h3-6,14H,2,7H2,1H3,(H,17,18)
InChIKeyOWYWLLVIUXOMGR-UHFFFAOYSA-N
XLogP2.46
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.46
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

4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
4-[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-N-methyl-3-nitrobenzamide
CID 133342155
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 106373391
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 106373592
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511
4-amino-N-ethyl-3-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzamide
CID 106369443
2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 114324427
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid (CID 106372970) is 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid is CCc1cnc(CNc2ccc(C(=O)O)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid?
The InChIKey is OWYWLLVIUXOMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-9-6-15-12(21-9)7-14-10-4-3-8(13(17)18)5-11(10)16(19)20/h3-6,14H,2,7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid?
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 106372970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).