2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid

C15H20N2O4 — CID 63077083

IUPAC2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid
SMILESCc1c(NC(C(=O)O)C2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-12(8-5-9-13(10)17(20)21)16-14(15(18)19)11-6-3-2-4-7-11/h5,8-9,11,14,16H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyXXIPRWGOBVCHEP-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.35
Rot. Bonds5

About 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid

2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid (PubChem CID 63077083) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid
PubChem CID63077083
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid
SMILESCc1c(NC(C(=O)O)C2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-10-12(8-5-9-13(10)17(20)21)16-14(15(18)19)11-6-3-2-4-7-11/h5,8-9,11,14,16H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyXXIPRWGOBVCHEP-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.35
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-acetamido-2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 51272573
1-cyclopentyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738229
2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
CID 63500765
cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 675791
2-cyclohexyl-2-(2-methoxyanilino)acetic acid
CID 54890828
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
2-methyl-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79539824
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
2-cyclohexyl-2-[2-(trifluoromethyl)anilino]acetic acid
CID 62315278
2-(5-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 115469364

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid (CID 63077083) is 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid is Cc1c(NC(C(=O)O)C2CCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid?
The InChIKey is XXIPRWGOBVCHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-12(8-5-9-13(10)17(20)21)16-14(15(18)19)11-6-3-2-4-7-11/h5,8-9,11,14,16H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid?
2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid has a molecular weight of 292.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid is sourced from PubChem (CID 63077083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).