2-benzyl-2-nitrobutanedioic acid

C11H11NO6 — CID 160748405

IUPAC2-benzyl-2-nitrobutanedioic acid
SMILESO=C(O)CC(Cc1ccccc1)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c13-9(14)7-11(10(15)16,12(17)18)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyRWMMJBSQXDPACM-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.80
Rot. Bonds6

About 2-benzyl-2-nitrobutanedioic acid

2-benzyl-2-nitrobutanedioic acid (PubChem CID 160748405) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-benzyl-2-nitrobutanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-nitrobutanedioic acid
PubChem CID160748405
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-benzyl-2-nitrobutanedioic acid
SMILESO=C(O)CC(Cc1ccccc1)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c13-9(14)7-11(10(15)16,12(17)18)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyRWMMJBSQXDPACM-UHFFFAOYSA-N
XLogP0.80
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
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

2-hydroxy-3-nitro-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
CID 151299678
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
5,5-dibenzyl-6-(benzylamino)-2-methyl-2-nitrohexan-3-one
CID 102514174
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid
CID 87272032
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
CID 174405810
(3S)-3-amino-3-benzyl-4-oxobutanoic acid
CID 57049268
3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid
CID 87674989
(2-methyl-2-nitrobut-3-enyl)benzene
CID 12780920
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-nitrobutanedioic acid?
The IUPAC name of 2-benzyl-2-nitrobutanedioic acid (CID 160748405) is 2-benzyl-2-nitrobutanedioic acid.
What is the SMILES notation for 2-benzyl-2-nitrobutanedioic acid?
The canonical SMILES for 2-benzyl-2-nitrobutanedioic acid is O=C(O)CC(Cc1ccccc1)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-benzyl-2-nitrobutanedioic acid?
The InChIKey is RWMMJBSQXDPACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c13-9(14)7-11(10(15)16,12(17)18)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-benzyl-2-nitrobutanedioic acid?
2-benzyl-2-nitrobutanedioic acid has a molecular weight of 253.21 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-nitrobutanedioic acid is sourced from PubChem (CID 160748405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).