[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C17H12ClN3O7 — CID 7401470

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(COC(=O)Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O7/c18-11-6-5-10(7-13(11)21(25)26)19-15(22)9-27-16(23)8-20-12-3-1-2-4-14(12)28-17(20)24/h1-7H,8-9H2,(H,19,22)
InChIKeyCNKUFXUAFPPQFX-UHFFFAOYSA-N
MW405.75 g/mol
LogP2.34
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7401470) has the molecular formula C17H12ClN3O7 and a molecular weight of 405.75 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7401470
Molecular FormulaC17H12ClN3O7
Molecular Weight405.75 g/mol
Exact Mass405.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(COC(=O)Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O7/c18-11-6-5-10(7-13(11)21(25)26)19-15(22)9-27-16(23)8-20-12-3-1-2-4-14(12)28-17(20)24/h1-7H,8-9H2,(H,19,22)
InChIKeyCNKUFXUAFPPQFX-UHFFFAOYSA-N
XLogP2.34
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.75
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-fluoro-3-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 26696753
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401195
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400342
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726210
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401180
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401217
methyl 2-chloro-5-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 38238411
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 43026362
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 24521349
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 41382461

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7401470) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is O=C(COC(=O)Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is CNKUFXUAFPPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O7/c18-11-6-5-10(7-13(11)21(25)26)19-15(22)9-27-16(23)8-20-12-3-1-2-4-14(12)28-17(20)24/h1-7H,8-9H2,(H,19,22).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 405.75 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7401470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).