1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

C14H16N2O5 — CID 103113094

IUPAC1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1c(CNC(=O)C2(C(=O)O)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-10(4-2-5-11(9)16(20)21)8-15-12(17)14(13(18)19)6-3-7-14/h2,4-5H,3,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyHTFKROZREJIYSY-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.77
Rot. Bonds5

About 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 103113094) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID103113094
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCc1c(CNC(=O)C2(C(=O)O)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-9-10(4-2-5-11(9)16(20)21)8-15-12(17)14(13(18)19)6-3-7-14/h2,4-5H,3,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyHTFKROZREJIYSY-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 103109475
[1-[(2-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62517939
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-[(2-methyl-3-nitrophenyl)methylcarbamoylamino]oxyacetic acid
CID 103112801
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperidin-4-ylacetamide
CID 103109432
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
N,N-dimethyl-1-[[(2-methyl-3-nitrophenyl)methylamino]methyl]cyclopentan-1-amine
CID 83113145

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 103113094) is 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is Cc1c(CNC(=O)C2(C(=O)O)CCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is HTFKROZREJIYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-10(4-2-5-11(9)16(20)21)8-15-12(17)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-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.77, 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-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103113094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).