1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol

C13H17ClN2O3 — CID 107407375

IUPAC1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O3/c1-13(17)5-2-7-15(8-6-13)11-4-3-10(14)9-12(11)16(18)19/h3-4,9,17H,2,5-8H2,1H3
InChIKeyBIJKGFFSMUUNKY-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol

1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol (PubChem CID 107407375) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
PubChem CID107407375
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O3/c1-13(17)5-2-7-15(8-6-13)11-4-3-10(14)9-12(11)16(18)19/h3-4,9,17H,2,5-8H2,1H3
InChIKeyBIJKGFFSMUUNKY-UHFFFAOYSA-N
XLogP2.99
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
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-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol (CID 107407375) is 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol is CC1(O)CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol?
The InChIKey is BIJKGFFSMUUNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(17)5-2-7-15(8-6-13)11-4-3-10(14)9-12(11)16(18)19/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol?
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol has a molecular weight of 284.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).