3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol

C14H20N2O5 — CID 103269730

IUPAC3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1cc(NCC2CCC(O)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-20-13-6-11(12(16(18)19)7-14(13)21-2)15-8-9-3-4-10(17)5-9/h6-7,9-10,15,17H,3-5,8H2,1-2H3
InChIKeyQDJQDNJMKRJSDJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.18
Rot. Bonds6

About 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol

3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 103269730) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID103269730
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1cc(NCC2CCC(O)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20N2O5/c1-20-13-6-11(12(16(18)19)7-14(13)21-2)15-8-9-3-4-10(17)5-9/h6-7,9-10,15,17H,3-5,8H2,1-2H3
InChIKeyQDJQDNJMKRJSDJ-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

3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
3-[(2-amino-4,5-dimethoxyanilino)methyl]cyclohexan-1-ol
CID 106120053
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 83004079
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol (CID 103269730) is 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol is COc1cc(NCC2CCC(O)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is QDJQDNJMKRJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-13-6-11(12(16(18)19)7-14(13)21-2)15-8-9-3-4-10(17)5-9/h6-7,9-10,15,17H,3-5,8H2,1-2H3.
What are the key properties of 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol?
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol 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 3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 103269730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).