1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C14H16N2O5 — CID 81369460

IUPAC1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-10(4-2-5-11(9)16(20)21)12(17)15-8-14(13(18)19)6-3-7-14/h2,4-5H,3,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyVKEBPZOYYXHDQB-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.89
Rot. Bonds5

About 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369460) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369460
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-10(4-2-5-11(9)16(20)21)12(17)15-8-14(13(18)19)6-3-7-14/h2,4-5H,3,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyVKEBPZOYYXHDQB-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

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 115362547
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
1-[[(2-fluoro-3-methylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445182
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-nitrobenzamide
CID 43005191
1-[[(4-bromo-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543747
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
1-[[(2,6-dimethylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113352844
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 43067806
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81369460) is 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is Cc1c(C(=O)NCC2(C(=O)O)CCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VKEBPZOYYXHDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-10(4-2-5-11(9)16(20)21)12(17)15-8-14(13(18)19)6-3-7-14/h2,4-5H,3,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-methyl-3-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-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).