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

C12H15ClN2O3 — CID 106127905

IUPAC3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1c(Cl)cccc1NCC1CCC(O)C1
InChIInChI=1S/C12H15ClN2O3/c13-10-2-1-3-11(12(10)15(17)18)14-7-8-4-5-9(16)6-8/h1-3,8-9,14,16H,4-7H2
InChIKeyFUYSFULVIFRBHD-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.82
Rot. Bonds4

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

3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 106127905) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID106127905
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1c(Cl)cccc1NCC1CCC(O)C1
InChIInChI=1S/C12H15ClN2O3/c13-10-2-1-3-11(12(10)15(17)18)14-7-8-4-5-9(16)6-8/h1-3,8-9,14,16H,4-7H2
InChIKeyFUYSFULVIFRBHD-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

3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
CID 106137977
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106138658
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-chloro-N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280755
2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 104836005
3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 80921595
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 104835688
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol (CID 106127905) is 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1c(Cl)cccc1NCC1CCC(O)C1.
What is the InChIKey of 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is FUYSFULVIFRBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-2-1-3-11(12(10)15(17)18)14-7-8-4-5-9(16)6-8/h1-3,8-9,14,16H,4-7H2.
What are the key properties of 3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
3-[(3-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-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 106127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).