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

C13H13N3O5 — CID 106373099

IUPAC4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1cnc(CNc2cc(C(=O)O)cc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C13H13N3O5/c1-7-5-15-12(21-7)6-14-10-3-9(13(17)18)4-11(8(10)2)16(19)20/h3-5,14H,6H2,1-2H3,(H,17,18)
InChIKeyIAOUGKZFIXGTLP-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.51
Rot. Bonds5

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

4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 106373099) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
PubChem CID106373099
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1cnc(CNc2cc(C(=O)O)cc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C13H13N3O5/c1-7-5-15-12(21-7)6-14-10-3-9(13(17)18)4-11(8(10)2)16(19)20/h3-5,14H,6H2,1-2H3,(H,17,18)
InChIKeyIAOUGKZFIXGTLP-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

N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078
4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106401059
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
CID 106373840
4-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 71864161
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid (CID 106373099) is 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid is Cc1cnc(CNc2cc(C(=O)O)cc([N+](=O)[O-])c2C)o1.
What is the InChIKey of 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is IAOUGKZFIXGTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-5-15-12(21-7)6-14-10-3-9(13(17)18)4-11(8(10)2)16(19)20/h3-5,14H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid?
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-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 4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 106373099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).