4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid

C13H11N3O5 — CID 102973511

IUPAC4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(OCc2ncncc2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-8-4-9(2-3-12(8)16(19)20)21-6-11-10(13(17)18)5-14-7-15-11/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyFGPNTSSOYSAIBI-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.97
Rot. Bonds5

About 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973511) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973511
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(OCc2ncncc2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-8-4-9(2-3-12(8)16(19)20)21-6-11-10(13(17)18)5-14-7-15-11/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyFGPNTSSOYSAIBI-UHFFFAOYSA-N
XLogP1.97
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-(3-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 63851888

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973511) is 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid is Cc1cc(OCc2ncncc2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is FGPNTSSOYSAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-4-9(2-3-12(8)16(19)20)21-6-11-10(13(17)18)5-14-7-15-11/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).