3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid

C13H17ClN2O5 — CID 62305023

IUPAC3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(COc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-8(2)15-13(3,12(17)18)7-21-11-6-9(14)4-5-10(11)16(19)20/h4-6,8,15H,7H2,1-3H3,(H,17,18)
InChIKeyAQACTESCOUVGOT-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.47
Rot. Bonds7

About 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid

3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 62305023) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
PubChem CID62305023
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(COc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-8(2)15-13(3,12(17)18)7-21-11-6-9(14)4-5-10(11)16(19)20/h4-6,8,15H,7H2,1-3H3,(H,17,18)
InChIKeyAQACTESCOUVGOT-UHFFFAOYSA-N
XLogP2.47
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
CID 54372218
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
3-(3-chloro-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanoic acid
CID 62113628
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
2-(5-chloro-2-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 48838174

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid (CID 62305023) is 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(COc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is AQACTESCOUVGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-8(2)15-13(3,12(17)18)7-21-11-6-9(14)4-5-10(11)16(19)20/h4-6,8,15H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 316.74 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 62305023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).