(N-acetyloxy-3-chloro-2-ethylanilino) acetate

C12H14ClNO4 — CID 46398837

IUPAC(N-acetyloxy-3-chloro-2-ethylanilino) acetate
SMILESCCc1c(Cl)cccc1N(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H14ClNO4/c1-4-10-11(13)6-5-7-12(10)14(17-8(2)15)18-9(3)16/h5-7H,4H2,1-3H3
InChIKeyKOUXSBIZOZAAPF-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.66
Rot. Bonds4

About (N-acetyloxy-3-chloro-2-ethylanilino) acetate

(N-acetyloxy-3-chloro-2-ethylanilino) acetate (PubChem CID 46398837) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (N-acetyloxy-3-chloro-2-ethylanilino) acetate.

Molecular Properties

Compound Name(N-acetyloxy-3-chloro-2-ethylanilino) acetate
PubChem CID46398837
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(N-acetyloxy-3-chloro-2-ethylanilino) acetate
SMILESCCc1c(Cl)cccc1N(OC(C)=O)OC(C)=O
InChIInChI=1S/C12H14ClNO4/c1-4-10-11(13)6-5-7-12(10)14(17-8(2)15)18-9(3)16/h5-7H,4H2,1-3H3
InChIKeyKOUXSBIZOZAAPF-UHFFFAOYSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(N-acetyloxy-2-ethyl-3-methylanilino) acetate
CID 45108183
methyl N-(3-chloro-2-ethylphenyl)-N-methoxycarbonylcarbamate
CID 141144731
N-(3-chloro-2-ethylphenyl)acetamide
CID 67890650
(3-chloro-2-ethylphenyl)methanol
CID 118269686
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-(3-chloro-2-ethylphenyl)-2,2-difluoroacetic acid
CID 53429986
(2S)-2-amino-2-(3-chloro-2-ethylphenyl)acetic acid
CID 130641092
1-bromo-3-chloro-2-ethylbenzene
CID 54267312
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
3-chloro-2-(chloromethyl)-N,N-dipropylaniline
CID 28946264
2-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-N-propan-2-ylacetamide
CID 54986481
(2,6-dichlorophenyl)methyl butanoate
CID 18398420

Frequently Asked Questions

What is the IUPAC name of (N-acetyloxy-3-chloro-2-ethylanilino) acetate?
The IUPAC name of (N-acetyloxy-3-chloro-2-ethylanilino) acetate (CID 46398837) is (N-acetyloxy-3-chloro-2-ethylanilino) acetate.
What is the SMILES notation for (N-acetyloxy-3-chloro-2-ethylanilino) acetate?
The canonical SMILES for (N-acetyloxy-3-chloro-2-ethylanilino) acetate is CCc1c(Cl)cccc1N(OC(C)=O)OC(C)=O.
What is the InChIKey of (N-acetyloxy-3-chloro-2-ethylanilino) acetate?
The InChIKey is KOUXSBIZOZAAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-4-10-11(13)6-5-7-12(10)14(17-8(2)15)18-9(3)16/h5-7H,4H2,1-3H3.
What are the key properties of (N-acetyloxy-3-chloro-2-ethylanilino) acetate?
(N-acetyloxy-3-chloro-2-ethylanilino) acetate has a molecular weight of 271.70 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-acetyloxy-3-chloro-2-ethylanilino) acetate is sourced from PubChem (CID 46398837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).