1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol

C12H15ClN2O3 — CID 61223689

IUPAC1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2(O)CCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-10-7-9(15(17)18)3-4-11(10)14-8-12(16)5-1-2-6-12/h3-4,7,14,16H,1-2,5-6,8H2
InChIKeyYMMCAPJVTMKDBN-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.97
Rot. Bonds4

About 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol

1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 61223689) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID61223689
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2(O)CCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-10-7-9(15(17)18)3-4-11(10)14-8-12(16)5-1-2-6-12/h3-4,7,14,16H,1-2,5-6,8H2
InChIKeyYMMCAPJVTMKDBN-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
CID 114189716
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol
CID 65123434
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol (CID 61223689) is 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(NCC2(O)CCCC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is YMMCAPJVTMKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-7-9(15(17)18)3-4-11(10)14-8-12(16)5-1-2-6-12/h3-4,7,14,16H,1-2,5-6,8H2.
What are the key properties of 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol?
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 270.72 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 61223689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).