2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene

C12H16BrNO4 — CID 65175598

IUPAC2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
SMILESCCOCCCOc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C12H16BrNO4/c1-2-17-6-3-7-18-12-5-4-11(14(15)16)8-10(12)9-13/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyQFCNBBQWBBCVSN-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.30
Rot. Bonds8

About 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene

2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene (PubChem CID 65175598) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
PubChem CID65175598
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
SMILESCCOCCCOc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C12H16BrNO4/c1-2-17-6-3-7-18-12-5-4-11(14(15)16)8-10(12)9-13/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyQFCNBBQWBBCVSN-UHFFFAOYSA-N
XLogP3.30
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene (CID 65175598) is 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene is CCOCCCOc1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene?
The InChIKey is QFCNBBQWBBCVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-2-17-6-3-7-18-12-5-4-11(14(15)16)8-10(12)9-13/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene?
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene has a molecular weight of 318.17 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene is sourced from PubChem (CID 65175598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).