4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene

C16H16BrNO3 — CID 163971699

IUPAC4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene
SMILESCOCCCc1ccc(Br)cc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrNO3/c1-21-10-4-5-12-8-9-13(17)11-15(12)14-6-2-3-7-16(14)18(19)20/h2-3,6-9,11H,4-5,10H2,1H3
InChIKeySQNGNRCTUJGJNT-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.60
Rot. Bonds6

About 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene

4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene (PubChem CID 163971699) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene
PubChem CID163971699
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene
SMILESCOCCCc1ccc(Br)cc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrNO3/c1-21-10-4-5-12-8-9-13(17)11-15(12)14-6-2-3-7-16(14)18(19)20/h2-3,6-9,11H,4-5,10H2,1H3
InChIKeySQNGNRCTUJGJNT-UHFFFAOYSA-N
XLogP4.60
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.60
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

4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
1-(4-bromo-5-methoxypentyl)-2-nitrobenzene
CID 63063168
N-methyl-2-[2-(2-nitrophenyl)phenyl]ethanamine
CID 70526634
methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
CID 156868383
4-bromo-2-(3-methoxypropyl)aniline
CID 58164300
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene?
The IUPAC name of 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene (CID 163971699) is 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene.
What is the SMILES notation for 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene?
The canonical SMILES for 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene is COCCCc1ccc(Br)cc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene?
The InChIKey is SQNGNRCTUJGJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-21-10-4-5-12-8-9-13(17)11-15(12)14-6-2-3-7-16(14)18(19)20/h2-3,6-9,11H,4-5,10H2,1H3.
What are the key properties of 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene?
4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene has a molecular weight of 350.21 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene is sourced from PubChem (CID 163971699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).