ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate

C18H25N3O7 — CID 86174206

IUPACethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
SMILESCCCCCCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C18H25N3O7/c1-3-5-6-7-8-9-16(18(23)28-4-2)19-17(22)13-10-14(20(24)25)12-15(11-13)21(26)27/h10-12,16H,3-9H2,1-2H3,(H,19,22)
InChIKeyMVZKBOVZKIFIOV-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.53
Rot. Bonds12

About ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate

ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate (PubChem CID 86174206) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
PubChem CID86174206
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Nameethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
SMILESCCCCCCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C18H25N3O7/c1-3-5-6-7-8-9-16(18(23)28-4-2)19-17(22)13-10-14(20(24)25)12-15(11-13)21(26)27/h10-12,16H,3-9H2,1-2H3,(H,19,22)
InChIKeyMVZKBOVZKIFIOV-UHFFFAOYSA-N
XLogP3.53
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid
CID 14535080
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
CID 101052220
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate?
The IUPAC name of ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate (CID 86174206) is ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate.
What is the SMILES notation for ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate?
The canonical SMILES for ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate is CCCCCCCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate?
The InChIKey is MVZKBOVZKIFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-3-5-6-7-8-9-16(18(23)28-4-2)19-17(22)13-10-14(20(24)25)12-15(11-13)21(26)27/h10-12,16H,3-9H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate?
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate has a molecular weight of 395.41 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate is sourced from PubChem (CID 86174206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).