2-(1-nitroprop-1-en-2-yl)phenol

C9H9NO3 — CID 54205624

IUPAC2-(1-nitroprop-1-en-2-yl)phenol
SMILESCC(=C[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C9H9NO3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6,11H,1H3
InChIKeyPSGWJZYPTZXGST-UHFFFAOYSA-N
MW179.18 g/mol
LogP2.03
Rot. Bonds2

About 2-(1-nitroprop-1-en-2-yl)phenol

2-(1-nitroprop-1-en-2-yl)phenol (PubChem CID 54205624) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(1-nitroprop-1-en-2-yl)phenol.

Molecular Properties

Compound Name2-(1-nitroprop-1-en-2-yl)phenol
PubChem CID54205624
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-(1-nitroprop-1-en-2-yl)phenol
SMILESCC(=C[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C9H9NO3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6,11H,1H3
InChIKeyPSGWJZYPTZXGST-UHFFFAOYSA-N
XLogP2.03
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 52.03
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

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CID 21440630
2-[(E)-1-nitroprop-1-en-2-yl]naphthalene
CID 25033772
methyl (E)-3-(2-hydroxyphenyl)but-2-enoate
CID 59078190
1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
CID 175207110
1-chloro-2-[(Z)-1-iodo-2-nitroethenyl]benzene
CID 132608056
1-[(E)-1-chloro-2-nitroethenyl]-2-methoxybenzene
CID 154718283
(Z)-2,2-diethyl-4-(2-hydroxyphenyl)pent-3-enoic acid
CID 122364608
cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
sodium;2-hydroxybenzoic acid;acetate
CID 174935764
2,3-dimethyl-1,4-dinitrobuta-1,3-diene
CID 71423642

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitroprop-1-en-2-yl)phenol?
The IUPAC name of 2-(1-nitroprop-1-en-2-yl)phenol (CID 54205624) is 2-(1-nitroprop-1-en-2-yl)phenol.
What is the SMILES notation for 2-(1-nitroprop-1-en-2-yl)phenol?
The canonical SMILES for 2-(1-nitroprop-1-en-2-yl)phenol is CC(=C[N+](=O)[O-])c1ccccc1O.
What is the InChIKey of 2-(1-nitroprop-1-en-2-yl)phenol?
The InChIKey is PSGWJZYPTZXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6,11H,1H3.
What are the key properties of 2-(1-nitroprop-1-en-2-yl)phenol?
2-(1-nitroprop-1-en-2-yl)phenol has a molecular weight of 179.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitroprop-1-en-2-yl)phenol is sourced from PubChem (CID 54205624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).