6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride

C10H13ClN2O3 — CID 171258574

IUPAC6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
SMILESC=C[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-3-8(11)7-5-4-6(2)9(10(7)13)12(14)15;/h3-5,8,13H,1,11H2,2H3;1H/t8-;/m1./s1
InChIKeyRARSIFYMPIGDHV-DDWIOCJRSA-N
MW244.68 g/mol
LogP2.22
Rot. Bonds3

About 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride

6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride (PubChem CID 171258574) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
PubChem CID171258574
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
SMILESC=C[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-3-8(11)7-5-4-6(2)9(10(7)13)12(14)15;/h3-5,8,13H,1,11H2,2H3;1H/t8-;/m1./s1
InChIKeyRARSIFYMPIGDHV-DDWIOCJRSA-N
XLogP2.22
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.22
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'}

Analyze 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171255273
6-[(1R)-1-aminopropyl]-3-methyl-2-nitrophenol
CID 131506151
6-[(S)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131556344
6-[(R)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131475393
6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
CID 171258607
6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
CID 171255254
6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258604
6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
CID 171253100
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride?
The IUPAC name of 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride (CID 171258574) is 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride.
What is the SMILES notation for 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride?
The canonical SMILES for 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride is C=C[C@@H](N)c1ccc(C)c([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride?
The InChIKey is RARSIFYMPIGDHV-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c1-3-8(11)7-5-4-6(2)9(10(7)13)12(14)15;/h3-5,8,13H,1,11H2,2H3;1H/t8-;/m1./s1.
What are the key properties of 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride?
6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171258574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).