3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid

C14H16N2O5 — CID 122109441

IUPAC3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C14H16N2O5/c1-7-3-8(2)12(16(20)21)6-11(7)13(17)15-10-4-9(5-10)14(18)19/h3,6,9-10H,4-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFPKJUYLFOGRACH-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.80
Rot. Bonds4

About 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid

3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 122109441) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
PubChem CID122109441
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C14H16N2O5/c1-7-3-8(2)12(16(20)21)6-11(7)13(17)15-10-4-9(5-10)14(18)19/h3,6,9-10H,4-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFPKJUYLFOGRACH-UHFFFAOYSA-N
XLogP1.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.80
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

N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120
(2S)-2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 122111192
1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112684
2-chloro-N-[(4R)-2,2-dimethyloxan-4-yl]-4-methyl-5-nitrobenzamide
CID 125144663
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
3-[(3-methyl-2-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66033111
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 122108829
cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid (CID 122109441) is 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid is Cc1cc(C)c([N+](=O)[O-])cc1C(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is FPKJUYLFOGRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-7-3-8(2)12(16(20)21)6-11(7)13(17)15-10-4-9(5-10)14(18)19/h3,6,9-10H,4-5H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid?
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-5-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 122109441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).