6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol

C17H24ClN3O3 — CID 171301734

IUPAC6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
SMILESO=[N+]([O-])c1ccc(Cl)c(O)c1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24ClN3O3/c18-13-6-7-14(21(23)24)15(17(13)22)16(12-4-2-1-3-5-12)20-10-8-19-9-11-20/h6-7,12,16,19,22H,1-5,8-11H2/t16-/m1/s1
InChIKeyMQCADBHWUCNXSV-MRXNPFEDSA-N
MW353.85 g/mol
LogP3.48
Rot. Bonds4

About 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol

6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol (PubChem CID 171301734) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol.

Molecular Properties

Compound Name6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
PubChem CID171301734
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
SMILESO=[N+]([O-])c1ccc(Cl)c(O)c1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24ClN3O3/c18-13-6-7-14(21(23)24)15(17(13)22)16(12-4-2-1-3-5-12)20-10-8-19-9-11-20/h6-7,12,16,19,22H,1-5,8-11H2/t16-/m1/s1
InChIKeyMQCADBHWUCNXSV-MRXNPFEDSA-N
XLogP3.48
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
1-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171291272
6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
CID 171299266
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
CID 171298612

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol?
The IUPAC name of 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol (CID 171301734) is 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol.
What is the SMILES notation for 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol?
The canonical SMILES for 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol is O=[N+]([O-])c1ccc(Cl)c(O)c1[C@@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol?
The InChIKey is MQCADBHWUCNXSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c18-13-6-7-14(21(23)24)15(17(13)22)16(12-4-2-1-3-5-12)20-10-8-19-9-11-20/h6-7,12,16,19,22H,1-5,8-11H2/t16-/m1/s1.
What are the key properties of 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol?
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol has a molecular weight of 353.85 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol is sourced from PubChem (CID 171301734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).