3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate

C15H19NO6 — CID 70410251

IUPAC3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.Cc1ccc(C(CC(=O)O)C[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4.C4H6O2/c1-8-2-4-9(5-3-8)10(6-11(13)14)7-12(15)16;1-3-4(5)6-2/h2-5,10H,6-7H2,1H3,(H,13,14);3H,1H2,2H3
InChIKeyUXQKHCCDRIFEIJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.18
Rot. Bonds6

About 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate

3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate (PubChem CID 70410251) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate
PubChem CID70410251
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate
SMILESC=CC(=O)OC.Cc1ccc(C(CC(=O)O)C[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4.C4H6O2/c1-8-2-4-9(5-3-8)10(6-11(13)14)7-12(15)16;1-3-4(5)6-2/h2-5,10H,6-7H2,1H3,(H,13,14);3H,1H2,2H3
InChIKeyUXQKHCCDRIFEIJ-UHFFFAOYSA-N
XLogP2.18
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
3-(4-methylphenyl)hexanoic acid
CID 23456891
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174899831
lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
CID 174803207
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate?
The IUPAC name of 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate (CID 70410251) is 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate.
What is the SMILES notation for 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate?
The canonical SMILES for 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate is C=CC(=O)OC.Cc1ccc(C(CC(=O)O)C[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate?
The InChIKey is UXQKHCCDRIFEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C4H6O2/c1-8-2-4-9(5-3-8)10(6-11(13)14)7-12(15)16;1-3-4(5)6-2/h2-5,10H,6-7H2,1H3,(H,13,14);3H,1H2,2H3.
What are the key properties of 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate?
3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate has a molecular weight of 309.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate is sourced from PubChem (CID 70410251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).