(3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal

C13H17NO4 — CID 97357434

IUPAC(3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal
SMILESCOc1ccccc1[C@@H](C[N+](=O)[O-])C(C)(C)C=O
InChIInChI=1S/C13H17NO4/c1-13(2,9-15)11(8-14(16)17)10-6-4-5-7-12(10)18-3/h4-7,9,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyJUOJPXBJQPRMGX-LLVKDONJSA-N
MW251.28 g/mol
LogP2.28
Rot. Bonds6

About (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal

(3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal (PubChem CID 97357434) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal.

Molecular Properties

Compound Name(3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal
PubChem CID97357434
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal
SMILESCOc1ccccc1[C@@H](C[N+](=O)[O-])C(C)(C)C=O
InChIInChI=1S/C13H17NO4/c1-13(2,9-15)11(8-14(16)17)10-6-4-5-7-12(10)18-3/h4-7,9,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyJUOJPXBJQPRMGX-LLVKDONJSA-N
XLogP2.28
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal?
The IUPAC name of (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal (CID 97357434) is (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal.
What is the SMILES notation for (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal?
The canonical SMILES for (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal is COc1ccccc1[C@@H](C[N+](=O)[O-])C(C)(C)C=O.
What is the InChIKey of (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal?
The InChIKey is JUOJPXBJQPRMGX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,9-15)11(8-14(16)17)10-6-4-5-7-12(10)18-3/h4-7,9,11H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal?
(3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal has a molecular weight of 251.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methoxyphenyl)-2,2-dimethyl-4-nitrobutanal is sourced from PubChem (CID 97357434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).