2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol

C10H12N2O4 — CID 165351606

IUPAC2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
SMILESC=C[C@H](N)c1cc(CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O4/c1-2-8(11)7-3-6(5-13)4-9(10(7)14)12(15)16/h2-4,8,13-14H,1,5,11H2/t8-/m0/s1
InChIKeyVPUCNEMIZKPXQN-QMMMGPOBSA-N
MW224.22 g/mol
LogP0.98
Rot. Bonds4

About 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol

2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol (PubChem CID 165351606) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
PubChem CID165351606
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol
SMILESC=C[C@H](N)c1cc(CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O4/c1-2-8(11)7-3-6(5-13)4-9(10(7)14)12(15)16/h2-4,8,13-14H,1,5,11H2/t8-/m0/s1
InChIKeyVPUCNEMIZKPXQN-QMMMGPOBSA-N
XLogP0.98
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxyethyl]-4-(hydroxymethyl)-6-nitrophenol
CID 66514961
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
2-[(1S)-1-amino-2-hydroxyethyl]-4-ethyl-6-nitrophenol
CID 66514974
4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
CID 11107312
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
CID 66512196
6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258574

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol?
The IUPAC name of 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol (CID 165351606) is 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol.
What is the SMILES notation for 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol?
The canonical SMILES for 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol is C=C[C@H](N)c1cc(CO)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol?
The InChIKey is VPUCNEMIZKPXQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-8(11)7-3-6(5-13)4-9(10(7)14)12(15)16/h2-4,8,13-14H,1,5,11H2/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol?
2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol has a molecular weight of 224.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoprop-2-enyl]-4-(hydroxymethyl)-6-nitrophenol is sourced from PubChem (CID 165351606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).