[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol

C12H14N2O3 — CID 114057808

IUPAC[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(N2CC=CCC2)cc1CO
InChIInChI=1S/C12H14N2O3/c15-9-10-8-11(4-5-12(10)14(16)17)13-6-2-1-3-7-13/h1-2,4-5,8,15H,3,6-7,9H2
InChIKeyKBLRFPHCNBDWRR-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.85
Rot. Bonds3

About [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol

[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol (PubChem CID 114057808) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
PubChem CID114057808
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(N2CC=CCC2)cc1CO
InChIInChI=1S/C12H14N2O3/c15-9-10-8-11(4-5-12(10)14(16)17)13-6-2-1-3-7-13/h1-2,4-5,8,15H,3,6-7,9H2
InChIKeyKBLRFPHCNBDWRR-UHFFFAOYSA-N
XLogP1.85
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
CID 114410100
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-[2-(2-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine
CID 57092279
[5-(4-methylpyrazol-1-yl)-2-nitrophenyl]methanol
CID 114057810
(2-nitrophenyl)methanol
CID 11923
4-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
CID 114057867
4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
(3-nitronaphthalen-2-yl)methanol
CID 4076989
(2,4,5-trinitrophenyl)methanol
CID 53422846

Frequently Asked Questions

What is the IUPAC name of [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol?
The IUPAC name of [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol (CID 114057808) is [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol.
What is the SMILES notation for [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol?
The canonical SMILES for [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol is O=[N+]([O-])c1ccc(N2CC=CCC2)cc1CO.
What is the InChIKey of [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol?
The InChIKey is KBLRFPHCNBDWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-9-10-8-11(4-5-12(10)14(16)17)13-6-2-1-3-7-13/h1-2,4-5,8,15H,3,6-7,9H2.
What are the key properties of [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol?
[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol has a molecular weight of 234.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol is sourced from PubChem (CID 114057808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).