2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine

C22H17N3O2 — CID 174557679

IUPAC2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine
SMILESO=[N+]([O-])c1cccc2c1ccc1c3c(ccc12)C(c1cnccn1)CCC3
InChIInChI=1S/C22H17N3O2/c26-25(27)22-6-2-4-15-17-7-8-18-14(16(17)9-10-20(15)22)3-1-5-19(18)21-13-23-11-12-24-21/h2,4,6-13,19H,1,3,5H2
InChIKeyQYUOQGVKEFTFTQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.16
Rot. Bonds2

About 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine

2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine (PubChem CID 174557679) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine.

Molecular Properties

Compound Name2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine
PubChem CID174557679
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine
SMILESO=[N+]([O-])c1cccc2c1ccc1c3c(ccc12)C(c1cnccn1)CCC3
InChIInChI=1S/C22H17N3O2/c26-25(27)22-6-2-4-15-17-7-8-18-14(16(17)9-10-20(15)22)3-1-5-19(18)21-13-23-11-12-24-21/h2,4,6-13,19H,1,3,5H2
InChIKeyQYUOQGVKEFTFTQ-UHFFFAOYSA-N
XLogP5.16
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.16
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_3', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 66793847
6-nitro-2,3-dihydro-1H-benzo[e]isoindole
CID 139894563
naphthalen-1-ol;4-(1,2,3,4-tetrahydrochrysen-1-yl)pyridine
CID 174508021
2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde
CID 174596585
2-(2-methylidenecyclohexyl)pyrazine
CID 123937147
(1S)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-ol
CID 124565316
azane;1-(4-ethylnaphthalen-1-yl)-1,2,3,4-tetrahydrochrysene;hydrochloride
CID 175285254
4-(7-methyl-7,8,9,10-tetrahydrochrysen-1-yl)pyridine
CID 174607280
N-(8-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyrazine-2-carboxamide
CID 75489736
methyl 3-(7-nitro-1,2,3,4-tetrahydrochrysen-3-yl)isoquinoline-1-carboxylate
CID 174388833
2-(3-nitro-4-pyridinyl)oxan-3-ol
CID 123660818
3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide
CID 174783251

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine?
The IUPAC name of 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine (CID 174557679) is 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine.
What is the SMILES notation for 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine?
The canonical SMILES for 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine is O=[N+]([O-])c1cccc2c1ccc1c3c(ccc12)C(c1cnccn1)CCC3.
What is the InChIKey of 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine?
The InChIKey is QYUOQGVKEFTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-25(27)22-6-2-4-15-17-7-8-18-14(16(17)9-10-20(15)22)3-1-5-19(18)21-13-23-11-12-24-21/h2,4,6-13,19H,1,3,5H2.
What are the key properties of 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine?
2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine has a molecular weight of 355.40 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine is sourced from PubChem (CID 174557679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).