methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate

C12H15ClN2O5 — CID 62305539

IUPACmethyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O5/c1-12(14,11(16)19-2)5-6-20-10-7-8(13)3-4-9(10)15(17)18/h3-4,7H,5-6,14H2,1-2H3
InChIKeyWOQFUNQDMRIMPP-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.91
Rot. Bonds6

About methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate

methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate (PubChem CID 62305539) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
PubChem CID62305539
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Namemethyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
SMILESCOC(=O)C(C)(N)CCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O5/c1-12(14,11(16)19-2)5-6-20-10-7-8(13)3-4-9(10)15(17)18/h3-4,7H,5-6,14H2,1-2H3
InChIKeyWOQFUNQDMRIMPP-UHFFFAOYSA-N
XLogP1.91
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

methyl 2-amino-4-(2-chloro-5-nitrophenoxy)-2-methylbutanoate
CID 63992972
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 62305023
4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
CID 63034270
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
CID 54372218
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate?
The IUPAC name of methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate (CID 62305539) is methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate?
The canonical SMILES for methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate is COC(=O)C(C)(N)CCOc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate?
The InChIKey is WOQFUNQDMRIMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-12(14,11(16)19-2)5-6-20-10-7-8(13)3-4-9(10)15(17)18/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate?
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate has a molecular weight of 302.71 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate is sourced from PubChem (CID 62305539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).