1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene

C23H28N4O2 — CID 174829731

IUPAC1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene
SMILESCN1CN(C)CN([N+](=O)[O-])C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H12N4O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-6-3-7(2)5-8(4-6)9(10)11/h1,3,5,7,9-12H,2,4,6,8H2;3-5H2,1-2H3
InChIKeyLIZNIOKJBGTIKV-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.10
Rot. Bonds1

About 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene

1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene (PubChem CID 174829731) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene
PubChem CID174829731
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene
SMILESCN1CN(C)CN([N+](=O)[O-])C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H12N4O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-6-3-7(2)5-8(4-6)9(10)11/h1,3,5,7,9-12H,2,4,6,8H2;3-5H2,1-2H3
InChIKeyLIZNIOKJBGTIKV-UHFFFAOYSA-N
XLogP4.10
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene (CID 174829731) is 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene is CN1CN(C)CN([N+](=O)[O-])C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene?
The InChIKey is LIZNIOKJBGTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H12N4O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-6-3-7(2)5-8(4-6)9(10)11/h1,3,5,7,9-12H,2,4,6,8H2;3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene?
1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene has a molecular weight of 392.50 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-1,3,5-triazinane;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174829731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).