[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C16H11ClN2O7 — CID 40767248

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c2c(c1)OCO2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN2O7/c17-10-5-9(6-13-15(10)26-8-25-13)16(21)24-7-14(20)18-11-3-1-2-4-12(11)19(22)23/h1-6H,7-8H2,(H,18,20)
InChIKeyXXWJNPXBWJVDFQ-UHFFFAOYSA-N
MW378.72 g/mol
LogP2.77
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 40767248) has the molecular formula C16H11ClN2O7 and a molecular weight of 378.72 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID40767248
Molecular FormulaC16H11ClN2O7
Molecular Weight378.72 g/mol
Exact Mass378.03
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c2c(c1)OCO2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN2O7/c17-10-5-9(6-13-15(10)26-8-25-13)16(21)24-7-14(20)18-11-3-1-2-4-12(11)19(22)23/h1-6H,7-8H2,(H,18,20)
InChIKeyXXWJNPXBWJVDFQ-UHFFFAOYSA-N
XLogP2.77
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.72
LogP ≤ 52.77
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

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767517
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 40767248) is [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1cc(Cl)c2c(c1)OCO2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is XXWJNPXBWJVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O7/c17-10-5-9(6-13-15(10)26-8-25-13)16(21)24-7-14(20)18-11-3-1-2-4-12(11)19(22)23/h1-6H,7-8H2,(H,18,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 378.72 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 40767248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).