4-bromo-2-(3-methoxypropyl)-1-nitrobenzene

C10H12BrNO3 — CID 158957657

IUPAC4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
SMILESCOCCCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-15-6-2-3-8-7-9(11)4-5-10(8)12(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyGMEAJAOSDMBAKG-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.94
Rot. Bonds5

About 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene

4-bromo-2-(3-methoxypropyl)-1-nitrobenzene (PubChem CID 158957657) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
PubChem CID158957657
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
SMILESCOCCCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-15-6-2-3-8-7-9(11)4-5-10(8)12(13)14/h4-5,7H,2-3,6H2,1H3
InChIKeyGMEAJAOSDMBAKG-UHFFFAOYSA-N
XLogP2.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene
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ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
4-bromo-2-(3-methoxypropyl)aniline
CID 58164300
[5-(5-bromo-2-nitrophenyl)-2-methylpentan-2-yl]-hydroxy-dimethylsilane
CID 71072364
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
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4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
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2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene?
The IUPAC name of 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene (CID 158957657) is 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene.
What is the SMILES notation for 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene?
The canonical SMILES for 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene is COCCCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene?
The InChIKey is GMEAJAOSDMBAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-15-6-2-3-8-7-9(11)4-5-10(8)12(13)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene?
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene has a molecular weight of 274.11 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxypropyl)-1-nitrobenzene is sourced from PubChem (CID 158957657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).