4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol

C9H13N3O4 — CID 66518103

IUPAC4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)CN)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H13N3O4/c1-16-8-3-5(6(11)4-10)2-7(9(8)13)12(14)15/h2-3,6,13H,4,10-11H2,1H3/t6-/m1/s1
InChIKeyWZIGZLJTLRVURI-ZCFIWIBFSA-N
MW227.22 g/mol
LogP0.27
Rot. Bonds4

About 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol

4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol (PubChem CID 66518103) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
PubChem CID66518103
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)CN)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H13N3O4/c1-16-8-3-5(6(11)4-10)2-7(9(8)13)12(14)15/h2-3,6,13H,4,10-11H2,1H3/t6-/m1/s1
InChIKeyWZIGZLJTLRVURI-ZCFIWIBFSA-N
XLogP0.27
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.27
H-Bond Donors ≤ 53
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

4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
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
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
5-[(1R)-1,2-diaminoethyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171219875
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol (CID 66518103) is 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol is COc1cc([C@H](N)CN)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol?
The InChIKey is WZIGZLJTLRVURI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-8-3-5(6(11)4-10)2-7(9(8)13)12(14)15/h2-3,6,13H,4,10-11H2,1H3/t6-/m1/s1.
What are the key properties of 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol?
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol has a molecular weight of 227.22 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 66518103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).