1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol

C13H16Cl2N2O3 — CID 107407571

IUPAC1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2cc(Cl)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16Cl2N2O3/c1-13(18)3-2-5-16(6-4-13)11-7-9(14)10(15)8-12(11)17(19)20/h7-8,18H,2-6H2,1H3
InChIKeyOSPXITAEERTIJG-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.64
Rot. Bonds2

About 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol

1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol (PubChem CID 107407571) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
PubChem CID107407571
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2cc(Cl)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16Cl2N2O3/c1-13(18)3-2-5-16(6-4-13)11-7-9(14)10(15)8-12(11)17(19)20/h7-8,18H,2-6H2,1H3
InChIKeyOSPXITAEERTIJG-UHFFFAOYSA-N
XLogP3.64
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.64
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-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407331
4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
CID 107407455

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol (CID 107407571) is 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol is CC1(O)CCCN(c2cc(Cl)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol?
The InChIKey is OSPXITAEERTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-13(18)3-2-5-16(6-4-13)11-7-9(14)10(15)8-12(11)17(19)20/h7-8,18H,2-6H2,1H3.
What are the key properties of 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol?
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol has a molecular weight of 319.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).