1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene

C13H12N2O4 — CID 59552253

IUPAC1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene
SMILESO=[N+]([O-])C1=CC(Cc2cccc([N+](=O)[O-])c2)CC=C1
InChIInChI=1S/C13H12N2O4/c16-14(17)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(18)19/h1-3,5-6,8-9,11H,4,7H2
InChIKeyFTTGUZYMLQMJGC-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.87
Rot. Bonds4

About 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene

1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene (PubChem CID 59552253) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene
PubChem CID59552253
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene
SMILESO=[N+]([O-])C1=CC(Cc2cccc([N+](=O)[O-])c2)CC=C1
InChIInChI=1S/C13H12N2O4/c16-14(17)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(18)19/h1-3,5-6,8-9,11H,4,7H2
InChIKeyFTTGUZYMLQMJGC-UHFFFAOYSA-N
XLogP2.87
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-nitrophenyl)methyl]oxirane
CID 15181939
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
4-[(3-nitrophenyl)methyl]-1,3-dioxolane
CID 54218726
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
CID 157363920
CID 157363920
1-bromo-2-[(3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471251
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
CID 90317395
1-adamantyl-[(3-nitrophenyl)methyl]azanium
CID 7079764
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
sodium 2-(3-nitrophenyl)acetate
CID 20571503
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene?
The IUPAC name of 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene (CID 59552253) is 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene.
What is the SMILES notation for 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene?
The canonical SMILES for 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene is O=[N+]([O-])C1=CC(Cc2cccc([N+](=O)[O-])c2)CC=C1.
What is the InChIKey of 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene?
The InChIKey is FTTGUZYMLQMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-14(17)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(18)19/h1-3,5-6,8-9,11H,4,7H2.
What are the key properties of 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene?
1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene has a molecular weight of 260.25 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene is sourced from PubChem (CID 59552253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).