[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol

C14H20N2O5 — CID 106361972

IUPAC[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
SMILESCOc1cc(NC2CCCC2CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-20-13-6-11(12(16(18)19)7-14(13)21-2)15-10-5-3-4-9(10)8-17/h6-7,9-10,15,17H,3-5,8H2,1-2H3
InChIKeyIOQNZIRCHLHIIC-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.18
Rot. Bonds6

About [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol

[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol (PubChem CID 106361972) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol.

Molecular Properties

Compound Name[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
PubChem CID106361972
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
SMILESCOc1cc(NC2CCCC2CO)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-20-13-6-11(12(16(18)19)7-14(13)21-2)15-10-5-3-4-9(10)8-17/h6-7,9-10,15,17H,3-5,8H2,1-2H3
InChIKeyIOQNZIRCHLHIIC-UHFFFAOYSA-N
XLogP2.18
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
CID 106362293
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
CID 83005716
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
CID 83004062
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol?
The IUPAC name of [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol (CID 106361972) is [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol.
What is the SMILES notation for [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol?
The canonical SMILES for [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol is COc1cc(NC2CCCC2CO)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol?
The InChIKey is IOQNZIRCHLHIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-13-6-11(12(16(18)19)7-14(13)21-2)15-10-5-3-4-9(10)8-17/h6-7,9-10,15,17H,3-5,8H2,1-2H3.
What are the key properties of [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol?
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol has a molecular weight of 296.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol is sourced from PubChem (CID 106361972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).