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

C12H11ClN2O5 — CID 120530534

IUPAC1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC1(C(=O)O)CC1
InChIInChI=1S/C12H11ClN2O5/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)
InChIKeyTVMUPQLXEAOBFD-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.52
Rot. Bonds5

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

1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 120530534) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
PubChem CID120530534
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC1(C(=O)O)CC1
InChIInChI=1S/C12H11ClN2O5/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)
InChIKeyTVMUPQLXEAOBFD-UHFFFAOYSA-N
XLogP1.52
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.52
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-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542903
3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
CID 120531418
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-3-cyclopropylpropanoic acid
CID 120535892
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452394
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid (CID 120530534) is 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is TVMUPQLXEAOBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/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-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid?
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 298.68 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).