2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid

C17H22N2O5 — CID 39729008

IUPAC2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCc1c(NC(=O)CC2(CC(=O)O)CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-12-13(6-5-7-14(12)19(23)24)18-15(20)10-17(11-16(21)22)8-3-2-4-9-17/h5-7H,2-4,8-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyCFMRPOYLISMWSF-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.66
Rot. Bonds6

About 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 39729008) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID39729008
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCc1c(NC(=O)CC2(CC(=O)O)CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-12-13(6-5-7-14(12)19(23)24)18-15(20)10-17(11-16(21)22)8-3-2-4-9-17/h5-7H,2-4,8-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyCFMRPOYLISMWSF-UHFFFAOYSA-N
XLogP3.66
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.66
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

2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
2-[1-[2-(2-aminoanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 61403615
2-[1-(methylamino)cyclohexyl]-N-(2-nitrophenyl)acetamide
CID 65242627
N-(2-methyl-3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 43025525
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
2-[1-[2-(2-fluoroanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 60662542
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4080153
1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 107810989
2-[1-[2-(2-ethoxyanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 31616843
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid (CID 39729008) is 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid is Cc1c(NC(=O)CC2(CC(=O)O)CCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is CFMRPOYLISMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12-13(6-5-7-14(12)19(23)24)18-15(20)10-17(11-16(21)22)8-3-2-4-9-17/h5-7H,2-4,8-11H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 39729008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).