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

C11H14ClNO3 — CID 43267660

IUPAC2-(butoxymethyl)-1-chloro-4-nitrobenzene
SMILESCCCCOCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClNO3/c1-2-3-6-16-8-9-7-10(13(14)15)4-5-11(9)12/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDJVAIFWCYZXKKT-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.56
Rot. Bonds6

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

2-(butoxymethyl)-1-chloro-4-nitrobenzene (PubChem CID 43267660) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-(butoxymethyl)-1-chloro-4-nitrobenzene.

Molecular Properties

Compound Name2-(butoxymethyl)-1-chloro-4-nitrobenzene
PubChem CID43267660
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-(butoxymethyl)-1-chloro-4-nitrobenzene
SMILESCCCCOCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClNO3/c1-2-3-6-16-8-9-7-10(13(14)15)4-5-11(9)12/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDJVAIFWCYZXKKT-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'}

Analyze 2-(butoxymethyl)-1-chloro-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
2-(butoxymethyl)-4-nitrophenol
CID 177163753
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
CID 112587537
2-(butoxymethyl)-4-nitrophenol;methanethiol
CID 177163763
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
[2-(2-butoxyethoxymethyl)-4-nitrophenyl]hydrazine
CID 62244516
1-chloro-4-nitro-2-(pentan-2-yloxymethyl)benzene
CID 102981474
1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
CID 66321968
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
CID 62337246
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1-chloro-4-nitrobenzene?
The IUPAC name of 2-(butoxymethyl)-1-chloro-4-nitrobenzene (CID 43267660) is 2-(butoxymethyl)-1-chloro-4-nitrobenzene.
What is the SMILES notation for 2-(butoxymethyl)-1-chloro-4-nitrobenzene?
The canonical SMILES for 2-(butoxymethyl)-1-chloro-4-nitrobenzene is CCCCOCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(butoxymethyl)-1-chloro-4-nitrobenzene?
The InChIKey is DJVAIFWCYZXKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-2-3-6-16-8-9-7-10(13(14)15)4-5-11(9)12/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-(butoxymethyl)-1-chloro-4-nitrobenzene?
2-(butoxymethyl)-1-chloro-4-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 2-(butoxymethyl)-1-chloro-4-nitrobenzene is sourced from PubChem (CID 43267660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).