(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane

C9H19NO4 — CID 144974472

IUPAC(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane
SMILESCC(C)C.C[C@@H](CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C5H9NO4.C4H10/c1-4(2-5(7)8)3-6(9)10;1-4(2)3/h4H,2-3H2,1H3,(H,7,8);4H,1-3H3/t4-;/m0./s1
InChIKeyGRGJLAWVKZBXBR-WCCKRBBISA-N
MW205.25 g/mol
LogP2.04
Rot. Bonds4

About (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane

(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane (PubChem CID 144974472) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane.

Molecular Properties

Compound Name(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane
PubChem CID144974472
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane
SMILESCC(C)C.C[C@@H](CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C5H9NO4.C4H10/c1-4(2-5(7)8)3-6(9)10;1-4(2)3/h4H,2-3H2,1H3,(H,7,8);4H,1-3H3/t4-;/m0./s1
InChIKeyGRGJLAWVKZBXBR-WCCKRBBISA-N
XLogP2.04
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane?
The IUPAC name of (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane (CID 144974472) is (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane.
What is the SMILES notation for (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane?
The canonical SMILES for (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane is CC(C)C.C[C@@H](CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane?
The InChIKey is GRGJLAWVKZBXBR-WCCKRBBISA-N. The full InChI is InChI=1S/C5H9NO4.C4H10/c1-4(2-5(7)8)3-6(9)10;1-4(2)3/h4H,2-3H2,1H3,(H,7,8);4H,1-3H3/t4-;/m0./s1.
What are the key properties of (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane?
(3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane has a molecular weight of 205.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-nitrobutanoic acid;2-methylpropane is sourced from PubChem (CID 144974472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).