4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol

C12H16N2O4 — CID 171227667

IUPAC4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@@H](N)CC2CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H16N2O4/c1-18-11-6-8(9(13)4-7-2-3-7)5-10(12(11)15)14(16)17/h5-7,9,15H,2-4,13H2,1H3/t9-/m0/s1
InChIKeyXDJBHUBSSTZFLS-VIFPVBQESA-N
MW252.27 g/mol
LogP2.11
Rot. Bonds5

About 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol

4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol (PubChem CID 171227667) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
PubChem CID171227667
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@@H](N)CC2CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H16N2O4/c1-18-11-6-8(9(13)4-7-2-3-7)5-10(12(11)15)14(16)17/h5-7,9,15H,2-4,13H2,1H3/t9-/m0/s1
InChIKeyXDJBHUBSSTZFLS-VIFPVBQESA-N
XLogP2.11
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.11
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

4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208100
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
CID 171249099
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol (CID 171227667) is 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol is COc1cc([C@@H](N)CC2CC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol?
The InChIKey is XDJBHUBSSTZFLS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-11-6-8(9(13)4-7-2-3-7)5-10(12(11)15)14(16)17/h5-7,9,15H,2-4,13H2,1H3/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol?
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol has a molecular weight of 252.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171227667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).