2-(bromomethyl)-4-nitro-1-nonoxybenzene

C16H24BrNO3 — CID 3536348

IUPAC2-(bromomethyl)-4-nitro-1-nonoxybenzene
SMILESCCCCCCCCCOc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C16H24BrNO3/c1-2-3-4-5-6-7-8-11-21-16-10-9-15(18(19)20)12-14(16)13-17/h9-10,12H,2-8,11,13H2,1H3
InChIKeyOXJSFTHMHAOINF-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.62
Rot. Bonds11

About 2-(bromomethyl)-4-nitro-1-nonoxybenzene

2-(bromomethyl)-4-nitro-1-nonoxybenzene (PubChem CID 3536348) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-(bromomethyl)-4-nitro-1-nonoxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-nitro-1-nonoxybenzene
PubChem CID3536348
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-(bromomethyl)-4-nitro-1-nonoxybenzene
SMILESCCCCCCCCCOc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C16H24BrNO3/c1-2-3-4-5-6-7-8-11-21-16-10-9-15(18(19)20)12-14(16)13-17/h9-10,12H,2-8,11,13H2,1H3
InChIKeyOXJSFTHMHAOINF-UHFFFAOYSA-N
XLogP5.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene
CID 5120254
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-nitro-1-nonoxybenzene?
The IUPAC name of 2-(bromomethyl)-4-nitro-1-nonoxybenzene (CID 3536348) is 2-(bromomethyl)-4-nitro-1-nonoxybenzene.
What is the SMILES notation for 2-(bromomethyl)-4-nitro-1-nonoxybenzene?
The canonical SMILES for 2-(bromomethyl)-4-nitro-1-nonoxybenzene is CCCCCCCCCOc1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-nitro-1-nonoxybenzene?
The InChIKey is OXJSFTHMHAOINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-2-3-4-5-6-7-8-11-21-16-10-9-15(18(19)20)12-14(16)13-17/h9-10,12H,2-8,11,13H2,1H3.
What are the key properties of 2-(bromomethyl)-4-nitro-1-nonoxybenzene?
2-(bromomethyl)-4-nitro-1-nonoxybenzene has a molecular weight of 358.28 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-nitro-1-nonoxybenzene is sourced from PubChem (CID 3536348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).