2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile

C10H8N2O3 — CID 10241992

IUPAC2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O3/c1-7(6-11)10(13)8-2-4-9(5-3-8)12(14)15/h2-5,10,13H,1H2
InChIKeyKSSHQPCVMZULSQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.71
Rot. Bonds3

About 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile

2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile (PubChem CID 10241992) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile
PubChem CID10241992
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N2O3/c1-7(6-11)10(13)8-2-4-9(5-3-8)12(14)15/h2-5,10,13H,1H2
InChIKeyKSSHQPCVMZULSQ-UHFFFAOYSA-N
XLogP1.71
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile (CID 10241992) is 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile is C=C(C#N)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile?
The InChIKey is KSSHQPCVMZULSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-7(6-11)10(13)8-2-4-9(5-3-8)12(14)15/h2-5,10,13H,1H2.
What are the key properties of 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile?
2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile has a molecular weight of 204.18 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 10241992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).