ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

C12H15ClN2O3 — CID 140971708

IUPACethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2cc(Cl)cc(N)c2N1
InChIInChI=1S/C12H15ClN2O3/c1-2-17-11(16)5-8-6-18-10-4-7(13)3-9(14)12(10)15-8/h3-4,8,15H,2,5-6,14H2,1H3
InChIKeyGJTDXQHQEIJZJD-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate

ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate (PubChem CID 140971708) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
PubChem CID140971708
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Nameethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
SMILESCCOC(=O)CC1COc2cc(Cl)cc(N)c2N1
InChIInChI=1S/C12H15ClN2O3/c1-2-17-11(16)5-8-6-18-10-4-7(13)3-9(14)12(10)15-8/h3-4,8,15H,2,5-6,14H2,1H3
InChIKeyGJTDXQHQEIJZJD-UHFFFAOYSA-N
XLogP2.05
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715845
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 118599776
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856
ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 54031380
2-(2-amino-6-bromo-4-chlorophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 61488077
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 131736336
ethyl 4-(3,5-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11858750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The IUPAC name of ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate (CID 140971708) is ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate is CCOC(=O)CC1COc2cc(Cl)cc(N)c2N1.
What is the InChIKey of ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
The InChIKey is GJTDXQHQEIJZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-17-11(16)5-8-6-18-10-4-7(13)3-9(14)12(10)15-8/h3-4,8,15H,2,5-6,14H2,1H3.
What are the key properties of ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate?
ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate has a molecular weight of 270.72 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate is sourced from PubChem (CID 140971708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).