ethyl 2-(5-chloro-2-nitrophenoxy)butanoate

C12H14ClNO5 — CID 64662459

IUPACethyl 2-(5-chloro-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO5/c1-3-10(12(15)18-4-2)19-11-7-8(13)5-6-9(11)14(16)17/h5-7,10H,3-4H2,1-2H3
InChIKeyQLPSMTXFDNSFHM-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-(5-chloro-2-nitrophenoxy)butanoate

ethyl 2-(5-chloro-2-nitrophenoxy)butanoate (PubChem CID 64662459) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2-nitrophenoxy)butanoate
PubChem CID64662459
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Nameethyl 2-(5-chloro-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO5/c1-3-10(12(15)18-4-2)19-11-7-8(13)5-6-9(11)14(16)17/h5-7,10H,3-4H2,1-2H3
InChIKeyQLPSMTXFDNSFHM-UHFFFAOYSA-N
XLogP2.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
CID 70169451
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2-nitrophenoxy)butanoate?
The IUPAC name of ethyl 2-(5-chloro-2-nitrophenoxy)butanoate (CID 64662459) is ethyl 2-(5-chloro-2-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 2-(5-chloro-2-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 2-(5-chloro-2-nitrophenoxy)butanoate is CCOC(=O)C(CC)Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-chloro-2-nitrophenoxy)butanoate?
The InChIKey is QLPSMTXFDNSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-3-10(12(15)18-4-2)19-11-7-8(13)5-6-9(11)14(16)17/h5-7,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2-nitrophenoxy)butanoate?
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate has a molecular weight of 287.70 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2-nitrophenoxy)butanoate is sourced from PubChem (CID 64662459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).