(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate

C13H11N3O6 — CID 27205466

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])on1
InChIInChI=1S/C13H11N3O6/c1-7-4-11(22-15-7)13(18)21-6-9-3-2-8(12(14)17)5-10(9)16(19)20/h2-5H,6H2,1H3,(H2,14,17)
InChIKeyUYQRMNOYMVDFLH-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.35
Rot. Bonds5

About (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate

(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 27205466) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID27205466
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])on1
InChIInChI=1S/C13H11N3O6/c1-7-4-11(22-15-7)13(18)21-6-9-3-2-8(12(14)17)5-10(9)16(19)20/h2-5H,6H2,1H3,(H2,14,17)
InChIKeyUYQRMNOYMVDFLH-UHFFFAOYSA-N
XLogP1.35
TPSA138.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548
(4-carbamoyl-2-nitrophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 37327823
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
4-ethyl-3-nitrobenzamide
CID 57169483
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
CID 24526613
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737610
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate (CID 27205466) is (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])on1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is UYQRMNOYMVDFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-7-4-11(22-15-7)13(18)21-6-9-3-2-8(12(14)17)5-10(9)16(19)20/h2-5H,6H2,1H3,(H2,14,17).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate?
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 305.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 27205466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).