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

C12H11BrN2O5 — CID 120530481

IUPAC1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CC1
InChIInChI=1S/C12H11BrN2O5/c13-9-6-8(15(19)20)2-1-7(9)5-10(16)14-12(3-4-12)11(17)18/h1-2,6H,3-5H2,(H,14,16)(H,17,18)
InChIKeyCLDRFJAOMQIHGJ-UHFFFAOYSA-N
MW343.13 g/mol
LogP1.63
Rot. Bonds5

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

1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 120530481) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
PubChem CID120530481
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CC1
InChIInChI=1S/C12H11BrN2O5/c13-9-6-8(15(19)20)2-1-7(9)5-10(16)14-12(3-4-12)11(17)18/h1-2,6H,3-5H2,(H,14,16)(H,17,18)
InChIKeyCLDRFJAOMQIHGJ-UHFFFAOYSA-N
XLogP1.63
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 51.63
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]cyclobutane-1-carboxylic acid
CID 120530919
3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
CID 120531418
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
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
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452394
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid (CID 120530481) is 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Br)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is CLDRFJAOMQIHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c13-9-6-8(15(19)20)2-1-7(9)5-10(16)14-12(3-4-12)11(17)18/h1-2,6H,3-5H2,(H,14,16)(H,17,18).
What are the key properties of 1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 343.13 g/mol, XLogP of 1.63, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120530481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).