ethyl 4-(2-chloro-6-nitroanilino)butanoate

C12H15ClN2O4 — CID 64578751

IUPACethyl 4-(2-chloro-6-nitroanilino)butanoate
SMILESCCOC(=O)CCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-2-19-11(16)7-4-8-14-12-9(13)5-3-6-10(12)15(17)18/h3,5-6,14H,2,4,7-8H2,1H3
InChIKeyNXYLCGRVNZRZGH-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.00
Rot. Bonds7

About ethyl 4-(2-chloro-6-nitroanilino)butanoate

ethyl 4-(2-chloro-6-nitroanilino)butanoate (PubChem CID 64578751) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is ethyl 4-(2-chloro-6-nitroanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-6-nitroanilino)butanoate
PubChem CID64578751
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Nameethyl 4-(2-chloro-6-nitroanilino)butanoate
SMILESCCOC(=O)CCCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-2-19-11(16)7-4-8-14-12-9(13)5-3-6-10(12)15(17)18/h3,5-6,14H,2,4,7-8H2,1H3
InChIKeyNXYLCGRVNZRZGH-UHFFFAOYSA-N
XLogP3.00
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
2-chloro-6-nitro-N-octylaniline
CID 115569026
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
CID 3138172
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-6-nitroanilino)butanoate?
The IUPAC name of ethyl 4-(2-chloro-6-nitroanilino)butanoate (CID 64578751) is ethyl 4-(2-chloro-6-nitroanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-chloro-6-nitroanilino)butanoate?
The canonical SMILES for ethyl 4-(2-chloro-6-nitroanilino)butanoate is CCOC(=O)CCCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(2-chloro-6-nitroanilino)butanoate?
The InChIKey is NXYLCGRVNZRZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-2-19-11(16)7-4-8-14-12-9(13)5-3-6-10(12)15(17)18/h3,5-6,14H,2,4,7-8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-6-nitroanilino)butanoate?
ethyl 4-(2-chloro-6-nitroanilino)butanoate has a molecular weight of 286.72 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-6-nitroanilino)butanoate is sourced from PubChem (CID 64578751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).