1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid

C13H13BrN2O5 — CID 120530919

IUPAC1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H13BrN2O5/c14-10-7-9(16(20)21)3-2-8(10)6-11(17)15-13(12(18)19)4-1-5-13/h2-3,7H,1,4-6H2,(H,15,17)(H,18,19)
InChIKeyRJLLMOYPHIANFZ-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.02
Rot. Bonds5

About 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120530919) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120530919
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CCC1
InChIInChI=1S/C13H13BrN2O5/c14-10-7-9(16(20)21)3-2-8(10)6-11(17)15-13(12(18)19)4-1-5-13/h2-3,7H,1,4-6H2,(H,15,17)(H,18,19)
InChIKeyRJLLMOYPHIANFZ-UHFFFAOYSA-N
XLogP2.02
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.02
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

1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
CID 120531418
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530997
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 120530919) is 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is RJLLMOYPHIANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c14-10-7-9(16(20)21)3-2-8(10)6-11(17)15-13(12(18)19)4-1-5-13/h2-3,7H,1,4-6H2,(H,15,17)(H,18,19).
What are the key properties of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 357.16 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120530919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).