[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate

C13H15ClN2O5 — CID 153353072

IUPAC[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate
SMILES[H]/N=C(\Cl)c1cccc([N+](=O)[O-])c1OCC[C@H](C)OC(C)=O
InChIInChI=1S/C13H15ClN2O5/c1-8(21-9(2)17)6-7-20-12-10(13(14)15)4-3-5-11(12)16(18)19/h3-5,8,15H,6-7H2,1-2H3/b15-13-/t8-/m0/s1
InChIKeyULZLCLMWGRPKNC-VYZJYTPLSA-N
MW314.73 g/mol
LogP2.88
Rot. Bonds7

About [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate

[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate (PubChem CID 153353072) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate
PubChem CID153353072
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate
SMILES[H]/N=C(\Cl)c1cccc([N+](=O)[O-])c1OCC[C@H](C)OC(C)=O
InChIInChI=1S/C13H15ClN2O5/c1-8(21-9(2)17)6-7-20-12-10(13(14)15)4-3-5-11(12)16(18)19/h3-5,8,15H,6-7H2,1-2H3/b15-13-/t8-/m0/s1
InChIKeyULZLCLMWGRPKNC-VYZJYTPLSA-N
XLogP2.88
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
CID 71490496
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
2-(2-chloro-6-nitrophenoxy)ethanimidamide
CID 107717032
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
2-methyl-3-(2-nitrophenoxy)propanimidamide
CID 114995802
1-[2-[2-(diethylamino)ethoxy]-3-nitrophenyl]butan-1-one;hydrochloride
CID 138398531

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate?
The IUPAC name of [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate (CID 153353072) is [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate?
The canonical SMILES for [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate is [H]/N=C(\Cl)c1cccc([N+](=O)[O-])c1OCC[C@H](C)OC(C)=O.
What is the InChIKey of [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate?
The InChIKey is ULZLCLMWGRPKNC-VYZJYTPLSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8(21-9(2)17)6-7-20-12-10(13(14)15)4-3-5-11(12)16(18)19/h3-5,8,15H,6-7H2,1-2H3/b15-13-/t8-/m0/s1.
What are the key properties of [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate?
[(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate has a molecular weight of 314.73 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2-carbonochloridimidoyl-6-nitrophenoxy)butan-2-yl] acetate is sourced from PubChem (CID 153353072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).