methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate

C16H14Cl2N2O5 — CID 100642643

IUPACmethyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N[C@H](CO)c2c(Cl)cccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N2O5/c1-25-16(22)10-7-9(5-6-14(10)20(23)24)19-13(8-21)15-11(17)3-2-4-12(15)18/h2-7,13,19,21H,8H2,1H3/t13-/m1/s1
InChIKeyORZJSDXAMYQTGD-CYBMUJFWSA-N
MW385.20 g/mol
LogP3.83
Rot. Bonds6

About methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate

methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate (PubChem CID 100642643) has the molecular formula C16H14Cl2N2O5 and a molecular weight of 385.20 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
PubChem CID100642643
Molecular FormulaC16H14Cl2N2O5
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Namemethyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N[C@H](CO)c2c(Cl)cccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N2O5/c1-25-16(22)10-7-9(5-6-14(10)20(23)24)19-13(8-21)15-11(17)3-2-4-12(15)18/h2-7,13,19,21H,8H2,1H3/t13-/m1/s1
InChIKeyORZJSDXAMYQTGD-CYBMUJFWSA-N
XLogP3.83
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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methyl 5-[1-(4-methylmorpholin-2-yl)ethylamino]-2-nitrobenzoate
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methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
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methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate (CID 100642643) is methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate is COC(=O)c1cc(N[C@H](CO)c2c(Cl)cccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate?
The InChIKey is ORZJSDXAMYQTGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5/c1-25-16(22)10-7-9(5-6-14(10)20(23)24)19-13(8-21)15-11(17)3-2-4-12(15)18/h2-7,13,19,21H,8H2,1H3/t13-/m1/s1.
What are the key properties of methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate?
methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate has a molecular weight of 385.20 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate is sourced from PubChem (CID 100642643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).