1-(butoxymethyl)-4-chloro-2-nitrobenzene

C11H14ClNO3 — CID 91725296

IUPAC1-(butoxymethyl)-4-chloro-2-nitrobenzene
SMILESCCCCOCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-2-3-6-16-8-9-4-5-10(12)7-11(9)13(14)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyXYAVIEHBMOPEGO-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.56
Rot. Bonds6

About 1-(butoxymethyl)-4-chloro-2-nitrobenzene

1-(butoxymethyl)-4-chloro-2-nitrobenzene (PubChem CID 91725296) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(butoxymethyl)-4-chloro-2-nitrobenzene
PubChem CID91725296
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(butoxymethyl)-4-chloro-2-nitrobenzene
SMILESCCCCOCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-2-3-6-16-8-9-4-5-10(12)7-11(9)13(14)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyXYAVIEHBMOPEGO-UHFFFAOYSA-N
XLogP3.56
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64574031
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 79580662
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
4-[(4-chloro-2-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107171523
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
4-[(4-chloro-2-nitrophenyl)methoxy]benzaldehyde
CID 60722601
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-4-chloro-2-nitrobenzene?
The IUPAC name of 1-(butoxymethyl)-4-chloro-2-nitrobenzene (CID 91725296) is 1-(butoxymethyl)-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1-(butoxymethyl)-4-chloro-2-nitrobenzene?
The canonical SMILES for 1-(butoxymethyl)-4-chloro-2-nitrobenzene is CCCCOCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(butoxymethyl)-4-chloro-2-nitrobenzene?
The InChIKey is XYAVIEHBMOPEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-2-3-6-16-8-9-4-5-10(12)7-11(9)13(14)15/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-(butoxymethyl)-4-chloro-2-nitrobenzene?
1-(butoxymethyl)-4-chloro-2-nitrobenzene has a molecular weight of 243.69 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-4-chloro-2-nitrobenzene is sourced from PubChem (CID 91725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).