4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene

C14H18BrNO4 — CID 103201590

IUPAC4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(OCC2(CBr)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrNO4/c1-19-13-5-4-11(8-12(13)16(17)18)20-10-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyVEWOTIKOGUFHCV-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.94
Rot. Bonds6

About 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene

4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene (PubChem CID 103201590) has the molecular formula C14H18BrNO4 and a molecular weight of 344.20 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
PubChem CID103201590
Molecular FormulaC14H18BrNO4
Molecular Weight344.20 g/mol
Exact Mass343.04
IUPAC Name4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(OCC2(CBr)CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrNO4/c1-19-13-5-4-11(8-12(13)16(17)18)20-10-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyVEWOTIKOGUFHCV-UHFFFAOYSA-N
XLogP3.94
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 65393807
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dimethoxybenzene
CID 65001653
1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
CID 65009956
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65496144
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene (CID 103201590) is 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene is COc1ccc(OCC2(CBr)CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene?
The InChIKey is VEWOTIKOGUFHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-19-13-5-4-11(8-12(13)16(17)18)20-10-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene?
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene has a molecular weight of 344.20 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 103201590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).