1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol

C12H16N2O3 — CID 115689232

IUPAC1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESCc1ccc([N+](=O)[O-])c(NCC2(O)CCC2)c1
InChIInChI=1S/C12H16N2O3/c1-9-3-4-11(14(16)17)10(7-9)13-8-12(15)5-2-6-12/h3-4,7,13,15H,2,5-6,8H2,1H3
InChIKeyPIDXYMMIHCDZJX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.23
Rot. Bonds4

About 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol

1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 115689232) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
PubChem CID115689232
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESCc1ccc([N+](=O)[O-])c(NCC2(O)CCC2)c1
InChIInChI=1S/C12H16N2O3/c1-9-3-4-11(14(16)17)10(7-9)13-8-12(15)5-2-6-12/h3-4,7,13,15H,2,5-6,8H2,1H3
InChIKeyPIDXYMMIHCDZJX-UHFFFAOYSA-N
XLogP2.23
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.23
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-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol
CID 133389887
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol (CID 115689232) is 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol is Cc1ccc([N+](=O)[O-])c(NCC2(O)CCC2)c1.
What is the InChIKey of 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
The InChIKey is PIDXYMMIHCDZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-3-4-11(14(16)17)10(7-9)13-8-12(15)5-2-6-12/h3-4,7,13,15H,2,5-6,8H2,1H3.
What are the key properties of 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 236.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 115689232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).