5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H8ClN3O6 — CID 107812072

IUPAC5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H8ClN3O6/c12-6-2-1-5(3-8(6)15(19)20)13-10(16)9-4-7(11(17)18)14-21-9/h1-3,9H,4H2,(H,13,16)(H,17,18)
InChIKeyJJGJZUHSZLZQCH-UHFFFAOYSA-N
MW313.65 g/mol
LogP1.42
Rot. Bonds4

About 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107812072) has the molecular formula C11H8ClN3O6 and a molecular weight of 313.65 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107812072
Molecular FormulaC11H8ClN3O6
Molecular Weight313.65 g/mol
Exact Mass313.01
IUPAC Name5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H8ClN3O6/c12-6-2-1-5(3-8(6)15(19)20)13-10(16)9-4-7(11(17)18)14-21-9/h1-3,9H,4H2,(H,13,16)(H,17,18)
InChIKeyJJGJZUHSZLZQCH-UHFFFAOYSA-N
XLogP1.42
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.65
LogP ≤ 51.42
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-[(3-chloro-4-methylphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426572
5-[(3-chlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426682
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903153
5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid
CID 107812070
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
5-[(4-propoxyphenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427105
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
5-[(4-bromo-2,3-dichlorophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107792647
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107812072) is 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is JJGJZUHSZLZQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O6/c12-6-2-1-5(3-8(6)15(19)20)13-10(16)9-4-7(11(17)18)14-21-9/h1-3,9H,4H2,(H,13,16)(H,17,18).
What are the key properties of 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 313.65 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107812072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).