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

C18H14ClN3O7 — CID 18271866

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Oc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14ClN3O7/c19-11-7-10(22(26)27)5-6-12(11)20-16(23)9-28-17(24)8-15-18(25)21-13-3-1-2-4-14(13)29-15/h1-7,15H,8-9H2,(H,20,23)(H,21,25)
InChIKeyXHVPVUVGQYDEAW-UHFFFAOYSA-N
MW419.78 g/mol
LogP2.52
Rot. Bonds6

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (PubChem CID 18271866) has the molecular formula C18H14ClN3O7 and a molecular weight of 419.78 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
PubChem CID18271866
Molecular FormulaC18H14ClN3O7
Molecular Weight419.78 g/mol
Exact Mass419.05
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Oc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14ClN3O7/c19-11-7-10(22(26)27)5-6-12(11)20-16(23)9-28-17(24)8-15-18(25)21-13-3-1-2-4-14(13)29-15/h1-7,15H,8-9H2,(H,20,23)(H,21,25)
InChIKeyXHVPVUVGQYDEAW-UHFFFAOYSA-N
XLogP2.52
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (CID 18271866) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is O=C(COC(=O)CC1Oc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
The InChIKey is XHVPVUVGQYDEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O7/c19-11-7-10(22(26)27)5-6-12(11)20-16(23)9-28-17(24)8-15-18(25)21-13-3-1-2-4-14(13)29-15/h1-7,15H,8-9H2,(H,20,23)(H,21,25).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 419.78 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 18271866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).