1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid

C13H14N2O6 — CID 81163964

IUPAC1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-21-10-4-3-8(7-9(10)15(19)20)11(16)14-13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyKITFVFVWQGNOPH-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.34
Rot. Bonds5

About 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid

1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81163964) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81163964
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-21-10-4-3-8(7-9(10)15(19)20)11(16)14-13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyKITFVFVWQGNOPH-UHFFFAOYSA-N
XLogP1.34
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-[(4-methylsulfanyl-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65453650
1-[(3-fluoro-4-methoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538673
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 62517246
4-hydroxy-1-(4-methoxy-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119251933
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid (CID 81163964) is 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid is COc1ccc(C(=O)NC2(C(=O)O)CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is KITFVFVWQGNOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-21-10-4-3-8(7-9(10)15(19)20)11(16)14-13(12(17)18)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81163964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).