butyl 2-nitroacetate

C6H11NO4 — CID 14288166

IUPACbutyl 2-nitroacetate
SMILESCCCCOC(=O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-2-3-4-11-6(8)5-7(9)10/h2-5H2,1H3
InChIKeyAHHYUUDVSVQCQR-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.61
Rot. Bonds5

About butyl 2-nitroacetate

butyl 2-nitroacetate (PubChem CID 14288166) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is butyl 2-nitroacetate.

Molecular Properties

Compound Namebutyl 2-nitroacetate
PubChem CID14288166
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namebutyl 2-nitroacetate
SMILESCCCCOC(=O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-2-3-4-11-6(8)5-7(9)10/h2-5H2,1H3
InChIKeyAHHYUUDVSVQCQR-UHFFFAOYSA-N
XLogP0.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(nitromethoxy)butane
CID 123841450
dibutyl heptadecanedioate
CID 87117348
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
3-nitrooxypropyl heptanoate
CID 143381439
butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate
CID 86021323
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl hexanoate;λ2-stannane
CID 174326470
3-butoxy-3-oxopropanoic acid
CID 21201188
dibutyl hex-3-ynedioate
CID 87458228
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of butyl 2-nitroacetate?
The IUPAC name of butyl 2-nitroacetate (CID 14288166) is butyl 2-nitroacetate.
What is the SMILES notation for butyl 2-nitroacetate?
The canonical SMILES for butyl 2-nitroacetate is CCCCOC(=O)C[N+](=O)[O-].
What is the InChIKey of butyl 2-nitroacetate?
The InChIKey is AHHYUUDVSVQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-2-3-4-11-6(8)5-7(9)10/h2-5H2,1H3.
What are the key properties of butyl 2-nitroacetate?
butyl 2-nitroacetate has a molecular weight of 161.16 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-nitroacetate is sourced from PubChem (CID 14288166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).