dimethyl 2-(1-nitropropyl)butanedioate

C9H15NO6 — CID 15032873

IUPACdimethyl 2-(1-nitropropyl)butanedioate
SMILESCCC(C(CC(=O)OC)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-4-7(10(13)14)6(9(12)16-3)5-8(11)15-2/h6-7H,4-5H2,1-3H3
InChIKeyVPBKXUVPBOGDKQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.39
Rot. Bonds6

About dimethyl 2-(1-nitropropyl)butanedioate

dimethyl 2-(1-nitropropyl)butanedioate (PubChem CID 15032873) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is dimethyl 2-(1-nitropropyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-nitropropyl)butanedioate
PubChem CID15032873
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Namedimethyl 2-(1-nitropropyl)butanedioate
SMILESCCC(C(CC(=O)OC)C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-4-7(10(13)14)6(9(12)16-3)5-8(11)15-2/h6-7H,4-5H2,1-3H3
InChIKeyVPBKXUVPBOGDKQ-UHFFFAOYSA-N
XLogP0.39
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 4-hydroxy-3-nitrohexanoate
CID 146163603
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-(aminomethyl)pentanoate
CID 66099134
2-ethyl-4-methoxy-4-oxobutanoate
CID 19842564
(3S)-3-methoxycarbonyl-4-methylpentanoate
CID 7021601
(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-nitropropyl)butanedioate?
The IUPAC name of dimethyl 2-(1-nitropropyl)butanedioate (CID 15032873) is dimethyl 2-(1-nitropropyl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-nitropropyl)butanedioate?
The canonical SMILES for dimethyl 2-(1-nitropropyl)butanedioate is CCC(C(CC(=O)OC)C(=O)OC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(1-nitropropyl)butanedioate?
The InChIKey is VPBKXUVPBOGDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c1-4-7(10(13)14)6(9(12)16-3)5-8(11)15-2/h6-7H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-(1-nitropropyl)butanedioate?
dimethyl 2-(1-nitropropyl)butanedioate has a molecular weight of 233.22 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-nitropropyl)butanedioate is sourced from PubChem (CID 15032873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).