Methyl 2,2-dimethyl-4-nitrobutanoate

C7H13NO4 — CID 146050060

IUPACmethyl 2,2-dimethyl-4-nitrobutanoate
SMILESCC(C)(CC[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3
InChIKeyILCKRJWYDVZISB-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.10
Rot. Bonds4

About Methyl 2,2-dimethyl-4-nitrobutanoate

Methyl 2,2-dimethyl-4-nitrobutanoate (PubChem CID 146050060) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-nitrobutanoate.

Molecular Properties

Compound NameMethyl 2,2-dimethyl-4-nitrobutanoate
PubChem CID146050060
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl 2,2-dimethyl-4-nitrobutanoate
SMILESCC(C)(CC[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3
InChIKeyILCKRJWYDVZISB-UHFFFAOYSA-N
XLogP1.10
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity182

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 25604
CID 25604
CID 29332
CID 29332
CID 13952658
CID 13952658
CID 549626
CID 549626
CID 4144030
CID 4144030
CID 100955803
CID 100955803
CID 145275611
CID 145275611
CID 152268938
CID 152268938
CID 176313512
CID 176313512
CID 176996358
CID 176996358
CID 11629676
CID 11629676
CID 14570413
CID 14570413

Frequently Asked Questions

What is the IUPAC name of Methyl 2,2-dimethyl-4-nitrobutanoate?
The IUPAC name of Methyl 2,2-dimethyl-4-nitrobutanoate (CID 146050060) is methyl 2,2-dimethyl-4-nitrobutanoate.
What is the SMILES notation for Methyl 2,2-dimethyl-4-nitrobutanoate?
The canonical SMILES for Methyl 2,2-dimethyl-4-nitrobutanoate is CC(C)(CC[N+](=O)[O-])C(=O)OC.
What is the InChIKey of Methyl 2,2-dimethyl-4-nitrobutanoate?
The InChIKey is ILCKRJWYDVZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-7(2,6(9)12-3)4-5-8(10)11/h4-5H2,1-3H3.
What are the key properties of Methyl 2,2-dimethyl-4-nitrobutanoate?
Methyl 2,2-dimethyl-4-nitrobutanoate has a molecular weight of 175.18 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2,2-dimethyl-4-nitrobutanoate is sourced from PubChem (CID 146050060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).