[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate

C19H17N3O6 — CID 23832083

IUPAC[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H17N3O6/c1-3-15(18(23)21-14-9-12(22(25)26)8-7-11(14)2)28-19(24)13-5-4-6-16-17(13)20-10-27-16/h4-10,15H,3H2,1-2H3,(H,21,23)
InChIKeyBUFRRIJLDJEWLD-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.62
Rot. Bonds6

About [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate

[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23832083) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23832083
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H17N3O6/c1-3-15(18(23)21-14-9-12(22(25)26)8-7-11(14)2)28-19(24)13-5-4-6-16-17(13)20-10-27-16/h4-10,15H,3H2,1-2H3,(H,21,23)
InChIKeyBUFRRIJLDJEWLD-UHFFFAOYSA-N
XLogP3.62
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.62
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

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23888336
2-(2,3-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 46763828
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
2-(2,4-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132652338
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937
2-(2-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 46771310
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916024
(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382531
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382528
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23832083) is [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is CCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is BUFRRIJLDJEWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-3-15(18(23)21-14-9-12(22(25)26)8-7-11(14)2)28-19(24)13-5-4-6-16-17(13)20-10-27-16/h4-10,15H,3H2,1-2H3,(H,21,23).
What are the key properties of [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23832083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).