1-(1-chloro-3-methoxypropyl)-4-nitrobenzene

C10H12ClNO3 — CID 23269240

IUPAC1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
SMILESCOCCC(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12ClNO3/c1-15-7-6-10(11)8-2-4-9(5-3-8)12(13)14/h2-5,10H,6-7H2,1H3
InChIKeyLRWMDAKSQYQUFI-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.91
Rot. Bonds5

About 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene

1-(1-chloro-3-methoxypropyl)-4-nitrobenzene (PubChem CID 23269240) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
PubChem CID23269240
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
SMILESCOCCC(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12ClNO3/c1-15-7-6-10(11)8-2-4-9(5-3-8)12(13)14/h2-5,10H,6-7H2,1H3
InChIKeyLRWMDAKSQYQUFI-UHFFFAOYSA-N
XLogP2.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.91
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

1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
CID 67945283
5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731
N-(2-methoxyethoxy)-1-(4-nitrophenyl)ethanamine
CID 82714520
trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
CID 173376937
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
trichloro-[2-[3-chloro-3-(4-nitrophenyl)propanoyl]hydrazinyl]phosphanium
CID 56982518
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene?
The IUPAC name of 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene (CID 23269240) is 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene.
What is the SMILES notation for 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene?
The canonical SMILES for 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene is COCCC(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene?
The InChIKey is LRWMDAKSQYQUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-15-7-6-10(11)8-2-4-9(5-3-8)12(13)14/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene?
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene has a molecular weight of 229.66 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3-methoxypropyl)-4-nitrobenzene is sourced from PubChem (CID 23269240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).