[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol

C14H19ClN2O3 — CID 116634418

IUPAC[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
SMILESO=[N+]([O-])c1cc(CN2CCCCCC2CO)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c15-13-6-5-11(8-14(13)17(19)20)9-16-7-3-1-2-4-12(16)10-18/h5-6,8,12,18H,1-4,7,9-10H2
InChIKeyOPCPIBWKFYZUFN-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.99
Rot. Bonds4

About [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol

[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol (PubChem CID 116634418) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
PubChem CID116634418
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
SMILESO=[N+]([O-])c1cc(CN2CCCCCC2CO)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c15-13-6-5-11(8-14(13)17(19)20)9-16-7-3-1-2-4-12(16)10-18/h5-6,8,12,18H,1-4,7,9-10H2
InChIKeyOPCPIBWKFYZUFN-UHFFFAOYSA-N
XLogP2.99
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910957
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
2-[1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 62246313
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol (CID 116634418) is [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol is O=[N+]([O-])c1cc(CN2CCCCCC2CO)ccc1Cl.
What is the InChIKey of [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol?
The InChIKey is OPCPIBWKFYZUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-13-6-5-11(8-14(13)17(19)20)9-16-7-3-1-2-4-12(16)10-18/h5-6,8,12,18H,1-4,7,9-10H2.
What are the key properties of [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol?
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol has a molecular weight of 298.77 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116634418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).