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

C13H13N3O5 — CID 79232708

IUPAC5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1noc(C)c1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H13N3O5/c1-7-11(8(2)21-15-7)6-14-9-3-4-12(16(19)20)10(5-9)13(17)18/h3-5,14H,6H2,1-2H3,(H,17,18)
InChIKeyIDGJTPVVHVRZAK-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.51
Rot. Bonds5

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

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid (PubChem CID 79232708) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
PubChem CID79232708
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
SMILESCc1noc(C)c1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H13N3O5/c1-7-11(8(2)21-15-7)6-14-9-3-4-12(16(19)20)10(5-9)13(17)18/h3-5,14H,6H2,1-2H3,(H,17,18)
InChIKeyIDGJTPVVHVRZAK-UHFFFAOYSA-N
XLogP2.51
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.51
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

5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
CID 113419845
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592
6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79815937
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80835120
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxy-4-nitroaniline
CID 133320662
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 79035565
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
CID 47862981
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid (CID 79232708) is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid is Cc1noc(C)c1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid?
The InChIKey is IDGJTPVVHVRZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-11(8(2)21-15-7)6-14-9-3-4-12(16(19)20)10(5-9)13(17)18/h3-5,14H,6H2,1-2H3,(H,17,18).
What are the key properties of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid?
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 79232708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).