2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol

C9H9ClN2O3 — CID 131383188

IUPAC2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
SMILESC=C[C@H](N)c1c([N+](=O)[O-])ccc(Cl)c1O
InChIInChI=1S/C9H9ClN2O3/c1-2-6(11)8-7(12(14)15)4-3-5(10)9(8)13/h2-4,6,13H,1,11H2/t6-/m0/s1
InChIKeySGUNWFUBASMLBS-LURJTMIESA-N
MW228.64 g/mol
LogP2.14
Rot. Bonds3

About 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol

2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol (PubChem CID 131383188) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
PubChem CID131383188
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
SMILESC=C[C@H](N)c1c([N+](=O)[O-])ccc(Cl)c1O
InChIInChI=1S/C9H9ClN2O3/c1-2-6(11)8-7(12(14)15)4-3-5(10)9(8)13/h2-4,6,13H,1,11H2/t6-/m0/s1
InChIKeySGUNWFUBASMLBS-LURJTMIESA-N
XLogP2.14
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258755
2-[(1R)-1-amino-2-hydroxyethyl]-6-chloro-3-nitrophenol
CID 131505079
2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258754
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258788
1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine
CID 23221392
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
2-[(1S)-1-aminoprop-2-enyl]-6-chlorophenol
CID 130645432
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine
CID 130043369
(2R)-2-amino-2-(2,6-dichloro-3-nitrophenyl)ethanol
CID 66515503
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol?
The IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol (CID 131383188) is 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol?
The canonical SMILES for 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol is C=C[C@H](N)c1c([N+](=O)[O-])ccc(Cl)c1O.
What is the InChIKey of 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol?
The InChIKey is SGUNWFUBASMLBS-LURJTMIESA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-2-6(11)8-7(12(14)15)4-3-5(10)9(8)13/h2-4,6,13H,1,11H2/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol?
2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol has a molecular weight of 228.64 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol is sourced from PubChem (CID 131383188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).