2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid

C12H12N2O7 — CID 70088085

IUPAC2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
SMILESCC(=O)NC(Cc1ccccc1[N+](=O)[O-])(C(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O7/c1-7(15)13-12(10(16)17,11(18)19)6-8-4-2-3-5-9(8)14(20)21/h2-5H,6H2,1H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyUSLDLCBOXQYCRL-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.18
Rot. Bonds6

About 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid

2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid (PubChem CID 70088085) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
PubChem CID70088085
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
SMILESCC(=O)NC(Cc1ccccc1[N+](=O)[O-])(C(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O7/c1-7(15)13-12(10(16)17,11(18)19)6-8-4-2-3-5-9(8)14(20)21/h2-5H,6H2,1H3,(H,13,15)(H,16,17)(H,18,19)
InChIKeyUSLDLCBOXQYCRL-UHFFFAOYSA-N
XLogP0.18
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
CID 101056535
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
methanol;(2-nitrophenyl)methanol
CID 70046885
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid?
The IUPAC name of 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid (CID 70088085) is 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid is CC(=O)NC(Cc1ccccc1[N+](=O)[O-])(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid?
The InChIKey is USLDLCBOXQYCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-7(15)13-12(10(16)17,11(18)19)6-8-4-2-3-5-9(8)14(20)21/h2-5H,6H2,1H3,(H,13,15)(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid?
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid has a molecular weight of 296.24 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid is sourced from PubChem (CID 70088085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).