3-nitro-4-prop-1-en-2-ylphenol

C9H9NO3 — CID 155581296

IUPAC3-nitro-4-prop-1-en-2-ylphenol
SMILESC=C(C)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-5,11H,1H2,2H3
InChIKeyFMEIVLGIHXMELN-UHFFFAOYSA-N
MW179.17 g/mol
LogP2.33
Rot. Bonds2

About 3-nitro-4-prop-1-en-2-ylphenol

3-nitro-4-prop-1-en-2-ylphenol (PubChem CID 155581296) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-nitro-4-prop-1-en-2-ylphenol.

Molecular Properties

Compound Name3-nitro-4-prop-1-en-2-ylphenol
PubChem CID155581296
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-nitro-4-prop-1-en-2-ylphenol
SMILESC=C(C)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-5,11H,1H2,2H3
InChIKeyFMEIVLGIHXMELN-UHFFFAOYSA-N
XLogP2.33
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-methyl-3-nitrophenol
CID 16271
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
4-hydroxy-2-nitrophenolate
CID 36690956
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
4-(methylamino)-3-nitrophenol
CID 22832045
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
3-amino-4-nitrophenol;ethane
CID 142035460
4-(4-hydroxy-2-nitrophenyl)sulfonyl-3-nitrophenol
CID 19786005
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
2-fluoro-1-nitro-3-prop-1-en-2-ylbenzene
CID 70317435

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-prop-1-en-2-ylphenol?
The IUPAC name of 3-nitro-4-prop-1-en-2-ylphenol (CID 155581296) is 3-nitro-4-prop-1-en-2-ylphenol.
What is the SMILES notation for 3-nitro-4-prop-1-en-2-ylphenol?
The canonical SMILES for 3-nitro-4-prop-1-en-2-ylphenol is C=C(C)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-prop-1-en-2-ylphenol?
The InChIKey is FMEIVLGIHXMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(2)8-4-3-7(11)5-9(8)10(12)13/h3-5,11H,1H2,2H3.
What are the key properties of 3-nitro-4-prop-1-en-2-ylphenol?
3-nitro-4-prop-1-en-2-ylphenol has a molecular weight of 179.17 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-prop-1-en-2-ylphenol is sourced from PubChem (CID 155581296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).