methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate

C9H16N2O5 — CID 129107187

IUPACmethyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(C)C(C)[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-7(11(14)15)10(2)8(12)5-4-6-9(13)16-3/h7H,4-6H2,1-3H3
InChIKeyHCQZQYXRDNGTEE-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.41
Rot. Bonds6

About methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate

methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate (PubChem CID 129107187) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate
PubChem CID129107187
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Namemethyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N(C)C(C)[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-7(11(14)15)10(2)8(12)5-4-6-9(13)16-3/h7H,4-6H2,1-3H3
InChIKeyHCQZQYXRDNGTEE-UHFFFAOYSA-N
XLogP0.41
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

methyl 5-(dimethylamino)-5-oxopentanoate
CID 11615262
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate
CID 22961472
methyl 8-nitrooctanoate
CID 13411627
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 8-chloro-8-nitrooctanoate
CID 134975692
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate (CID 129107187) is methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate is COC(=O)CCCC(=O)N(C)C(C)[N+](=O)[O-].
What is the InChIKey of methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate?
The InChIKey is HCQZQYXRDNGTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-7(11(14)15)10(2)8(12)5-4-6-9(13)16-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate?
methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate has a molecular weight of 232.24 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate is sourced from PubChem (CID 129107187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).