2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid

C12H13NO6 — CID 155434502

IUPAC2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
SMILESCc1ccc(C(C[N+](=O)[O-])C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H13NO6/c1-7-2-4-8(5-3-7)9(6-13(18)19)10(11(14)15)12(16)17/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJVGWIPLQJDNIDK-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.14
Rot. Bonds6

About 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid

2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid (PubChem CID 155434502) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
PubChem CID155434502
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
SMILESCc1ccc(C(C[N+](=O)[O-])C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H13NO6/c1-7-2-4-8(5-3-7)9(6-13(18)19)10(11(14)15)12(16)17/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJVGWIPLQJDNIDK-UHFFFAOYSA-N
XLogP1.14
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid?
The IUPAC name of 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid (CID 155434502) is 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid is Cc1ccc(C(C[N+](=O)[O-])C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid?
The InChIKey is JVGWIPLQJDNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7-2-4-8(5-3-7)9(6-13(18)19)10(11(14)15)12(16)17/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid?
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid has a molecular weight of 267.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid is sourced from PubChem (CID 155434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).