2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol

C14H20BrN3O3 — CID 170862554

IUPAC2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
SMILESCN1CCN(CCCc2cc([N+](=O)[O-])cc(Br)c2O)CC1
InChIInChI=1S/C14H20BrN3O3/c1-16-5-7-17(8-6-16)4-2-3-11-9-12(18(20)21)10-13(15)14(11)19/h9-10,19H,2-8H2,1H3
InChIKeyKVUWZBMPKIMCJO-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.24
Rot. Bonds5

About 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol

2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol (PubChem CID 170862554) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
PubChem CID170862554
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
SMILESCN1CCN(CCCc2cc([N+](=O)[O-])cc(Br)c2O)CC1
InChIInChI=1S/C14H20BrN3O3/c1-16-5-7-17(8-6-16)4-2-3-11-9-12(18(20)21)10-13(15)14(11)19/h9-10,19H,2-8H2,1H3
InChIKeyKVUWZBMPKIMCJO-UHFFFAOYSA-N
XLogP2.24
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-4-chloro-6-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862555
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
CID 112720063
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862881
4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862381
2,6-dibutyl-4-nitrophenol
CID 54366619
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
1-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862894
1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
CID 170862787
1-[3-(4,5-dibromo-1H-pyrrol-2-yl)propyl]-4-methylpiperazine
CID 170864182

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol (CID 170862554) is 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol is CN1CCN(CCCc2cc([N+](=O)[O-])cc(Br)c2O)CC1.
What is the InChIKey of 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol?
The InChIKey is KVUWZBMPKIMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-16-5-7-17(8-6-16)4-2-3-11-9-12(18(20)21)10-13(15)14(11)19/h9-10,19H,2-8H2,1H3.
What are the key properties of 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol?
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol has a molecular weight of 358.24 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol is sourced from PubChem (CID 170862554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).