[2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate

C12H13ClN2O5 — CID 3306964

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-2-3-12(17)20-7-11(16)14-9-6-8(13)4-5-10(9)15(18)19/h4-6H,2-3,7H2,1H3,(H,14,16)
InChIKeyHDGWXNVSDJKUDU-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.53
Rot. Bonds6

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate (PubChem CID 3306964) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate
PubChem CID3306964
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-2-3-12(17)20-7-11(16)14-9-6-8(13)4-5-10(9)15(18)19/h4-6H,2-3,7H2,1H3,(H,14,16)
InChIKeyHDGWXNVSDJKUDU-UHFFFAOYSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate (CID 3306964) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate?
The InChIKey is HDGWXNVSDJKUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-2-3-12(17)20-7-11(16)14-9-6-8(13)4-5-10(9)15(18)19/h4-6H,2-3,7H2,1H3,(H,14,16).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate has a molecular weight of 300.70 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] butanoate is sourced from PubChem (CID 3306964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).