3-(2-nitropropyl)phenol

C9H11NO3 — CID 55250663

IUPAC3-(2-nitropropyl)phenol
SMILESCC(Cc1cccc(O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5H2,1H3
InChIKeyPNTCNZJSLNJHPS-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.60
Rot. Bonds3

About 3-(2-nitropropyl)phenol

3-(2-nitropropyl)phenol (PubChem CID 55250663) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(2-nitropropyl)phenol.

Molecular Properties

Compound Name3-(2-nitropropyl)phenol
PubChem CID55250663
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(2-nitropropyl)phenol
SMILESCC(Cc1cccc(O)c1)[N+](=O)[O-]
InChIInChI=1S/C9H11NO3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5H2,1H3
InChIKeyPNTCNZJSLNJHPS-UHFFFAOYSA-N
XLogP1.60
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.60
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

1-fluoro-3-(2-nitropropyl)benzene
CID 24721350
1-iodo-3-(2-nitropropyl)benzene
CID 135070744
3-(2-nitropropyl)aniline
CID 11629694
4-(2-nitropropyl)benzene-1,2-diol
CID 24721336
3-(2-sulfanylpropyl)phenol
CID 115013475
2-(2-nitropropyl)naphthalene
CID 102503616
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
(2R)-2-[(3-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 90059046
3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
CID 115037807
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
CID 131629270
3-(3-hydroxy-2-methylpentyl)phenol
CID 19426978
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitropropyl)phenol?
The IUPAC name of 3-(2-nitropropyl)phenol (CID 55250663) is 3-(2-nitropropyl)phenol.
What is the SMILES notation for 3-(2-nitropropyl)phenol?
The canonical SMILES for 3-(2-nitropropyl)phenol is CC(Cc1cccc(O)c1)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitropropyl)phenol?
The InChIKey is PNTCNZJSLNJHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5H2,1H3.
What are the key properties of 3-(2-nitropropyl)phenol?
3-(2-nitropropyl)phenol has a molecular weight of 181.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitropropyl)phenol is sourced from PubChem (CID 55250663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).