chloromethyl 4-(2-nitrooxyethyl)benzoate

C10H10ClNO5 — CID 178027624

IUPACchloromethyl 4-(2-nitrooxyethyl)benzoate
SMILESO=C(OCCl)c1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C10H10ClNO5/c11-7-16-10(13)9-3-1-8(2-4-9)5-6-17-12(14)15/h1-4H,5-7H2
InChIKeyYYTIOLJUFQOZLO-UHFFFAOYSA-N
MW259.64 g/mol
LogP1.79
Rot. Bonds6

About chloromethyl 4-(2-nitrooxyethyl)benzoate

chloromethyl 4-(2-nitrooxyethyl)benzoate (PubChem CID 178027624) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is chloromethyl 4-(2-nitrooxyethyl)benzoate.

Molecular Properties

Compound Namechloromethyl 4-(2-nitrooxyethyl)benzoate
PubChem CID178027624
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Namechloromethyl 4-(2-nitrooxyethyl)benzoate
SMILESO=C(OCCl)c1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C10H10ClNO5/c11-7-16-10(13)9-3-1-8(2-4-9)5-6-17-12(14)15/h1-4H,5-7H2
InChIKeyYYTIOLJUFQOZLO-UHFFFAOYSA-N
XLogP1.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze chloromethyl 4-(2-nitrooxyethyl)benzoate 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

2-(4-methylphenyl)ethyl nitrate
CID 54378614
2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
CID 143690793
2-(4-formylphenyl)ethyl nitrate
CID 151376768
[4-(2-nitrooxyethyl)phenyl] formate
CID 141261248
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-(2-nitrooxyethyl)benzoate?
The IUPAC name of chloromethyl 4-(2-nitrooxyethyl)benzoate (CID 178027624) is chloromethyl 4-(2-nitrooxyethyl)benzoate.
What is the SMILES notation for chloromethyl 4-(2-nitrooxyethyl)benzoate?
The canonical SMILES for chloromethyl 4-(2-nitrooxyethyl)benzoate is O=C(OCCl)c1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of chloromethyl 4-(2-nitrooxyethyl)benzoate?
The InChIKey is YYTIOLJUFQOZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5/c11-7-16-10(13)9-3-1-8(2-4-9)5-6-17-12(14)15/h1-4H,5-7H2.
What are the key properties of chloromethyl 4-(2-nitrooxyethyl)benzoate?
chloromethyl 4-(2-nitrooxyethyl)benzoate has a molecular weight of 259.64 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-(2-nitrooxyethyl)benzoate is sourced from PubChem (CID 178027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).