1-[2-(bromomethyl)pentoxy]-3-nitrobenzene

C12H16BrNO3 — CID 65011553

IUPAC1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
SMILESCCCC(CBr)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16BrNO3/c1-2-4-10(8-13)9-17-12-6-3-5-11(7-12)14(15)16/h3,5-7,10H,2,4,8-9H2,1H3
InChIKeyCUFVZWVMGAUHSX-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.78
Rot. Bonds7

About 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene

1-[2-(bromomethyl)pentoxy]-3-nitrobenzene (PubChem CID 65011553) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
PubChem CID65011553
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
SMILESCCCC(CBr)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16BrNO3/c1-2-4-10(8-13)9-17-12-6-3-5-11(7-12)14(15)16/h3,5-7,10H,2,4,8-9H2,1H3
InChIKeyCUFVZWVMGAUHSX-UHFFFAOYSA-N
XLogP3.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
CID 67174257
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
1-nitro-3-octoxybenzene
CID 3442932
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-bromo-3-(2-propylpentoxy)benzene
CID 67316784
1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
CID 59809877
1-bromo-4-[2-(bromomethyl)pentoxy]benzene
CID 65010976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene (CID 65011553) is 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene is CCCC(CBr)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene?
The InChIKey is CUFVZWVMGAUHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-4-10(8-13)9-17-12-6-3-5-11(7-12)14(15)16/h3,5-7,10H,2,4,8-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene?
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene has a molecular weight of 302.17 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentoxy]-3-nitrobenzene is sourced from PubChem (CID 65011553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).