ethyl 2,6-bis(4-nitroanilino)hexanoate

C20H24N4O6 — CID 58794811

IUPACethyl 2,6-bis(4-nitroanilino)hexanoate
SMILESCCOC(=O)C(CCCCNc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O6/c1-2-30-20(25)19(22-16-8-12-18(13-9-16)24(28)29)5-3-4-14-21-15-6-10-17(11-7-15)23(26)27/h6-13,19,21-22H,2-5,14H2,1H3
InChIKeyDBSPIOPHRZTOBO-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.13
Rot. Bonds12

About ethyl 2,6-bis(4-nitroanilino)hexanoate

ethyl 2,6-bis(4-nitroanilino)hexanoate (PubChem CID 58794811) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 2,6-bis(4-nitroanilino)hexanoate.

Molecular Properties

Compound Nameethyl 2,6-bis(4-nitroanilino)hexanoate
PubChem CID58794811
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Nameethyl 2,6-bis(4-nitroanilino)hexanoate
SMILESCCOC(=O)C(CCCCNc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O6/c1-2-30-20(25)19(22-16-8-12-18(13-9-16)24(28)29)5-3-4-14-21-15-6-10-17(11-7-15)23(26)27/h6-13,19,21-22H,2-5,14H2,1H3
InChIKeyDBSPIOPHRZTOBO-UHFFFAOYSA-N
XLogP4.13
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
ethyl (2R)-2-anilinotridecanoate
CID 155931058
5-(4-nitroanilino)pentanoic acid
CID 28972234
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(4-nitroanilino)hexanoate?
The IUPAC name of ethyl 2,6-bis(4-nitroanilino)hexanoate (CID 58794811) is ethyl 2,6-bis(4-nitroanilino)hexanoate.
What is the SMILES notation for ethyl 2,6-bis(4-nitroanilino)hexanoate?
The canonical SMILES for ethyl 2,6-bis(4-nitroanilino)hexanoate is CCOC(=O)C(CCCCNc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2,6-bis(4-nitroanilino)hexanoate?
The InChIKey is DBSPIOPHRZTOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-2-30-20(25)19(22-16-8-12-18(13-9-16)24(28)29)5-3-4-14-21-15-6-10-17(11-7-15)23(26)27/h6-13,19,21-22H,2-5,14H2,1H3.
What are the key properties of ethyl 2,6-bis(4-nitroanilino)hexanoate?
ethyl 2,6-bis(4-nitroanilino)hexanoate has a molecular weight of 416.43 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(4-nitroanilino)hexanoate is sourced from PubChem (CID 58794811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).