methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate

C13H15BrN2O5 — CID 103012255

IUPACmethyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
SMILESCOC(=O)C(COc1cc([N+](=O)[O-])ccc1Br)NC1CC1
InChIInChI=1S/C13H15BrN2O5/c1-20-13(17)11(15-8-2-3-8)7-21-12-6-9(16(18)19)4-5-10(12)14/h4-6,8,11,15H,2-3,7H2,1H3
InChIKeyNQBBIDAMYDHESC-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.03
Rot. Bonds7

About methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate

methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate (PubChem CID 103012255) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
PubChem CID103012255
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
SMILESCOC(=O)C(COc1cc([N+](=O)[O-])ccc1Br)NC1CC1
InChIInChI=1S/C13H15BrN2O5/c1-20-13(17)11(15-8-2-3-8)7-21-12-6-9(16(18)19)4-5-10(12)14/h4-6,8,11,15H,2-3,7H2,1H3
InChIKeyNQBBIDAMYDHESC-UHFFFAOYSA-N
XLogP2.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.03
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

2-(cyclopropylamino)-3-(2-methoxy-4-nitrophenoxy)propanamide
CID 62109287
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
methyl 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)butanoate
CID 103012587
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 103012238
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanoic acid
CID 103012475
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate?
The IUPAC name of methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate (CID 103012255) is methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate.
What is the SMILES notation for methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate?
The canonical SMILES for methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate is COC(=O)C(COc1cc([N+](=O)[O-])ccc1Br)NC1CC1.
What is the InChIKey of methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate?
The InChIKey is NQBBIDAMYDHESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-20-13(17)11(15-8-2-3-8)7-21-12-6-9(16(18)19)4-5-10(12)14/h4-6,8,11,15H,2-3,7H2,1H3.
What are the key properties of methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate?
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate has a molecular weight of 359.18 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate is sourced from PubChem (CID 103012255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).