3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol

C12H15ClN2O3 — CID 114147125

IUPAC3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCC1CCC(O)C1
InChIInChI=1S/C12H15ClN2O3/c13-9-2-4-12(15(17)18)11(6-9)14-7-8-1-3-10(16)5-8/h2,4,6,8,10,14,16H,1,3,5,7H2
InChIKeyWGPTWCHCZJSHEU-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.82
Rot. Bonds4

About 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol

3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 114147125) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID114147125
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCC1CCC(O)C1
InChIInChI=1S/C12H15ClN2O3/c13-9-2-4-12(15(17)18)11(6-9)14-7-8-1-3-10(16)5-8/h2,4,6,8,10,14,16H,1,3,5,7H2
InChIKeyWGPTWCHCZJSHEU-UHFFFAOYSA-N
XLogP2.82
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.82
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

5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
3-[(4,5-dimethoxy-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269730
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106127905
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol (CID 114147125) is 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(Cl)cc1NCC1CCC(O)C1.
What is the InChIKey of 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is WGPTWCHCZJSHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-9-2-4-12(15(17)18)11(6-9)14-7-8-1-3-10(16)5-8/h2,4,6,8,10,14,16H,1,3,5,7H2.
What are the key properties of 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 270.72 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 114147125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).