[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol

C13H12N2O5 — CID 174462631

IUPAC[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESO=[N+]([O-])c1ccccc1C1=CC=CCC1(CO)[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c16-9-13(15(19)20)8-4-3-6-11(13)10-5-1-2-7-12(10)14(17)18/h1-7,16H,8-9H2
InChIKeyVYDNOOOGPIGBRJ-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.95
Rot. Bonds4

About [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol

[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol (PubChem CID 174462631) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Name[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol
PubChem CID174462631
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol
SMILESO=[N+]([O-])c1ccccc1C1=CC=CCC1(CO)[N+](=O)[O-]
InChIInChI=1S/C13H12N2O5/c16-9-13(15(19)20)8-4-3-6-11(13)10-5-1-2-7-12(10)14(17)18/h1-7,16H,8-9H2
InChIKeyVYDNOOOGPIGBRJ-UHFFFAOYSA-N
XLogP1.95
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-nitrophenyl)cyclohexa-2,4-diene-1-thione
CID 87092823
(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid
CID 16728349
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
1-nitro-2-phenylbenzene;pyridine
CID 174774599
1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 65194906
(2-nitrophenyl)methanol
CID 11923
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632
1-methyl-N-[2-(2-nitrophenyl)ethyl]cyclohexan-1-amine
CID 63062447
[1-[(2-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524980
[2-(2-nitrophenyl)-1-benzofuran-3-yl]methanol
CID 11149875
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol (CID 174462631) is [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol is O=[N+]([O-])c1ccccc1C1=CC=CCC1(CO)[N+](=O)[O-].
What is the InChIKey of [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is VYDNOOOGPIGBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-9-13(15(19)20)8-4-3-6-11(13)10-5-1-2-7-12(10)14(17)18/h1-7,16H,8-9H2.
What are the key properties of [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol?
[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 276.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 174462631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).