molecular hydrogen;2-nitrophenol;phenol;hydrochloride

C12H14ClNO4 — CID 174404115

IUPACmolecular hydrogen;2-nitrophenol;phenol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1O.Oc1ccccc1.[H][H]
InChIInChI=1S/C6H5NO3.C6H6O.ClH.H2/c8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6;;/h1-4,8H;1-5,7H;2*1H
InChIKeyXIKPXHKYOHMQAL-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.36
Rot. Bonds1

About molecular hydrogen;2-nitrophenol;phenol;hydrochloride

molecular hydrogen;2-nitrophenol;phenol;hydrochloride (PubChem CID 174404115) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is molecular hydrogen;2-nitrophenol;phenol;hydrochloride.

Molecular Properties

Compound Namemolecular hydrogen;2-nitrophenol;phenol;hydrochloride
PubChem CID174404115
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namemolecular hydrogen;2-nitrophenol;phenol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1O.Oc1ccccc1.[H][H]
InChIInChI=1S/C6H5NO3.C6H6O.ClH.H2/c8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6;;/h1-4,8H;1-5,7H;2*1H
InChIKeyXIKPXHKYOHMQAL-UHFFFAOYSA-N
XLogP3.36
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;2-nitrophenol;phenol;hydrochloride?
The IUPAC name of molecular hydrogen;2-nitrophenol;phenol;hydrochloride (CID 174404115) is molecular hydrogen;2-nitrophenol;phenol;hydrochloride.
What is the SMILES notation for molecular hydrogen;2-nitrophenol;phenol;hydrochloride?
The canonical SMILES for molecular hydrogen;2-nitrophenol;phenol;hydrochloride is Cl.O=[N+]([O-])c1ccccc1O.Oc1ccccc1.[H][H].
What is the InChIKey of molecular hydrogen;2-nitrophenol;phenol;hydrochloride?
The InChIKey is XIKPXHKYOHMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3.C6H6O.ClH.H2/c8-6-4-2-1-3-5(6)7(9)10;7-6-4-2-1-3-5-6;;/h1-4,8H;1-5,7H;2*1H.
What are the key properties of molecular hydrogen;2-nitrophenol;phenol;hydrochloride?
molecular hydrogen;2-nitrophenol;phenol;hydrochloride has a molecular weight of 271.70 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;2-nitrophenol;phenol;hydrochloride is sourced from PubChem (CID 174404115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).