1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C14H16N2O5 — CID 81369838

IUPAC1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O5/c1-9-7-10(16(20)21)3-4-11(9)12(17)15-8-14(13(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyHFUBHMKSJUYAOX-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.89
Rot. Bonds5

About 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369838) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369838
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16N2O5/c1-9-7-10(16(20)21)3-4-11(9)12(17)15-8-14(13(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyHFUBHMKSJUYAOX-UHFFFAOYSA-N
XLogP1.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.89
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-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690136
1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544465
1-[[(4-nitro-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445101
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
N-[1-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
1-[[(2-fluoro-3-methylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445182

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81369838) is 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HFUBHMKSJUYAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-7-10(16(20)21)3-4-11(9)12(17)15-8-14(13(18)19)5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).