methyl 5-(4-chloro-3-nitrophenoxy)pentanoate

C12H14ClNO5 — CID 161486740

IUPACmethyl 5-(4-chloro-3-nitrophenoxy)pentanoate
SMILESCOC(=O)CCCCOc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO5/c1-18-12(15)4-2-3-7-19-9-5-6-10(13)11(8-9)14(16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyWHZUZHBRWRDERY-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.97
Rot. Bonds7

About methyl 5-(4-chloro-3-nitrophenoxy)pentanoate

methyl 5-(4-chloro-3-nitrophenoxy)pentanoate (PubChem CID 161486740) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is methyl 5-(4-chloro-3-nitrophenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-chloro-3-nitrophenoxy)pentanoate
PubChem CID161486740
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Namemethyl 5-(4-chloro-3-nitrophenoxy)pentanoate
SMILESCOC(=O)CCCCOc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO5/c1-18-12(15)4-2-3-7-19-9-5-6-10(13)11(8-9)14(16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyWHZUZHBRWRDERY-UHFFFAOYSA-N
XLogP2.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 5-(4-chloro-3-nitrophenoxy)pentanoate 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

methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
CID 67365069
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(4-chloro-3-nitrophenyl)-4-(4-propylphenoxy)butanamide
CID 19191422

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloro-3-nitrophenoxy)pentanoate?
The IUPAC name of methyl 5-(4-chloro-3-nitrophenoxy)pentanoate (CID 161486740) is methyl 5-(4-chloro-3-nitrophenoxy)pentanoate.
What is the SMILES notation for methyl 5-(4-chloro-3-nitrophenoxy)pentanoate?
The canonical SMILES for methyl 5-(4-chloro-3-nitrophenoxy)pentanoate is COC(=O)CCCCOc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-(4-chloro-3-nitrophenoxy)pentanoate?
The InChIKey is WHZUZHBRWRDERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-18-12(15)4-2-3-7-19-9-5-6-10(13)11(8-9)14(16)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of methyl 5-(4-chloro-3-nitrophenoxy)pentanoate?
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate has a molecular weight of 287.70 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloro-3-nitrophenoxy)pentanoate is sourced from PubChem (CID 161486740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).