3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol

C10H11NO3 — CID 169453704

IUPAC3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
SMILESCc1cc(C=CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO3/c1-8-5-9(3-2-4-12)7-10(6-8)11(13)14/h2-3,5-7,12H,4H2,1H3
InChIKeyXFCOUJYJUQMDRQ-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.91
Rot. Bonds3

About 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol

3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol (PubChem CID 169453704) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
PubChem CID169453704
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
SMILESCc1cc(C=CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO3/c1-8-5-9(3-2-4-12)7-10(6-8)11(13)14/h2-3,5-7,12H,4H2,1H3
InChIKeyXFCOUJYJUQMDRQ-UHFFFAOYSA-N
XLogP1.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.91
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-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
CID 91679783
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-(3-azidoprop-1-enyl)-3-methyl-5-nitrobenzene
CID 169462162
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
CID 170484219
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol?
The IUPAC name of 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol (CID 169453704) is 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol.
What is the SMILES notation for 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol?
The canonical SMILES for 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol is Cc1cc(C=CCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol?
The InChIKey is XFCOUJYJUQMDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-8-5-9(3-2-4-12)7-10(6-8)11(13)14/h2-3,5-7,12H,4H2,1H3.
What are the key properties of 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol?
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol has a molecular weight of 193.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol is sourced from PubChem (CID 169453704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).