2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride

C10H14Cl2N2O4 — CID 170874615

IUPAC2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride
SMILESCl.NC(CCO)c1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C10H13ClN2O4.ClH/c11-5-6-3-7(13(16)17)4-8(10(6)15)9(12)1-2-14;/h3-4,9,14-15H,1-2,5,12H2;1H
InChIKeyLNKVZXZLOVQCED-UHFFFAOYSA-N
MW297.14 g/mol
LogP1.84
Rot. Bonds5

About 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride

2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride (PubChem CID 170874615) has the molecular formula C10H14Cl2N2O4 and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride
PubChem CID170874615
Molecular FormulaC10H14Cl2N2O4
Molecular Weight297.14 g/mol
Exact Mass296.03
IUPAC Name2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride
SMILESCl.NC(CCO)c1cc([N+](=O)[O-])cc(CCl)c1O
InChIInChI=1S/C10H13ClN2O4.ClH/c11-5-6-3-7(13(16)17)4-8(10(6)15)9(12)1-2-14;/h3-4,9,14-15H,1-2,5,12H2;1H
InChIKeyLNKVZXZLOVQCED-UHFFFAOYSA-N
XLogP1.84
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(1R)-1-amino-3-hydroxypropyl]-6-methoxy-4-nitrophenol
CID 171216386
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
2-[(1S)-1-amino-4-methylpentyl]-6-methoxy-4-nitrophenol
CID 171236013
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride?
The IUPAC name of 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride (CID 170874615) is 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride is Cl.NC(CCO)c1cc([N+](=O)[O-])cc(CCl)c1O.
What is the InChIKey of 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride?
The InChIKey is LNKVZXZLOVQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4.ClH/c11-5-6-3-7(13(16)17)4-8(10(6)15)9(12)1-2-14;/h3-4,9,14-15H,1-2,5,12H2;1H.
What are the key properties of 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride?
2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride has a molecular weight of 297.14 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-hydroxypropyl)-6-(chloromethyl)-4-nitrophenol;hydrochloride is sourced from PubChem (CID 170874615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).