2,3-dinitrohexacene

C26H14N2O4 — CID 101108857

IUPAC2,3-dinitrohexacene
SMILESO=[N+]([O-])c1cc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2cc1[N+](=O)[O-]
InChIInChI=1S/C26H14N2O4/c29-27(30)25-13-23-11-21-9-19-7-17-5-15-3-1-2-4-16(15)6-18(17)8-20(19)10-22(21)12-24(23)14-26(25)28(31)32/h1-14H
InChIKeyYCQAINLDTOFIAZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP7.27
Rot. Bonds2

About 2,3-dinitrohexacene

2,3-dinitrohexacene (PubChem CID 101108857) has the molecular formula C26H14N2O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2,3-dinitrohexacene.

Molecular Properties

Compound Name2,3-dinitrohexacene
PubChem CID101108857
Molecular FormulaC26H14N2O4
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC Name2,3-dinitrohexacene
SMILESO=[N+]([O-])c1cc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2cc1[N+](=O)[O-]
InChIInChI=1S/C26H14N2O4/c29-27(30)25-13-23-11-21-9-19-7-17-5-15-3-1-2-4-16(15)6-18(17)8-20(19)10-22(21)12-24(23)14-26(25)28(31)32/h1-14H
InChIKeyYCQAINLDTOFIAZ-UHFFFAOYSA-N
XLogP7.27
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 57.27
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-nitronaphthalen-2-ol
CID 15859501
(3-nitronaphthalen-2-yl)methanol
CID 4076989
3-nitronaphthalene-2-carbaldehyde
CID 12069028
(3-nitronaphthalen-2-yl)boronic acid
CID 140905609
benzene-1,4-diamine;1-nitrotetracene
CID 157077126
1,2,3-trinitronaphthalene
CID 22719066
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
CID 170552339
3-bromo-1-nitronaphthalene
CID 826291
tripotassium;tetracene;borate
CID 158896601
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrohexacene?
The IUPAC name of 2,3-dinitrohexacene (CID 101108857) is 2,3-dinitrohexacene.
What is the SMILES notation for 2,3-dinitrohexacene?
The canonical SMILES for 2,3-dinitrohexacene is O=[N+]([O-])c1cc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2cc1[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrohexacene?
The InChIKey is YCQAINLDTOFIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2O4/c29-27(30)25-13-23-11-21-9-19-7-17-5-15-3-1-2-4-16(15)6-18(17)8-20(19)10-22(21)12-24(23)14-26(25)28(31)32/h1-14H.
What are the key properties of 2,3-dinitrohexacene?
2,3-dinitrohexacene has a molecular weight of 418.41 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrohexacene is sourced from PubChem (CID 101108857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).