5-nitro-1,2,3,4-tetrahydroquinazoline

C8H9N3O2 — CID 67696977

IUPAC5-nitro-1,2,3,4-tetrahydroquinazoline
SMILESO=[N+]([O-])c1cccc2c1CNCN2
InChIInChI=1S/C8H9N3O2/c12-11(13)8-3-1-2-7-6(8)4-9-5-10-7/h1-3,9-10H,4-5H2
InChIKeyHCYZSVHBZOHWQR-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.07
Rot. Bonds1

About 5-nitro-1,2,3,4-tetrahydroquinazoline

5-nitro-1,2,3,4-tetrahydroquinazoline (PubChem CID 67696977) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 5-nitro-1,2,3,4-tetrahydroquinazoline.

Molecular Properties

Compound Name5-nitro-1,2,3,4-tetrahydroquinazoline
PubChem CID67696977
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name5-nitro-1,2,3,4-tetrahydroquinazoline
SMILESO=[N+]([O-])c1cccc2c1CNCN2
InChIInChI=1S/C8H9N3O2/c12-11(13)8-3-1-2-7-6(8)4-9-5-10-7/h1-3,9-10H,4-5H2
InChIKeyHCYZSVHBZOHWQR-UHFFFAOYSA-N
XLogP1.07
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.07
H-Bond Donors ≤ 52
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

5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719
5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide
CID 162715820
6-nitro-2,3-dihydro-1H-benzo[e]isoindole
CID 139894563
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
5-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 70281218
5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10846656
azanide;1,2-dinitrobenzene;platinum
CID 158959684
2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
1,5,9-trinitrotriphenylene
CID 86227277
2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
CID 88784383
hydrazine;1,2,3-trinitrobenzene
CID 174855794

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,2,3,4-tetrahydroquinazoline?
The IUPAC name of 5-nitro-1,2,3,4-tetrahydroquinazoline (CID 67696977) is 5-nitro-1,2,3,4-tetrahydroquinazoline.
What is the SMILES notation for 5-nitro-1,2,3,4-tetrahydroquinazoline?
The canonical SMILES for 5-nitro-1,2,3,4-tetrahydroquinazoline is O=[N+]([O-])c1cccc2c1CNCN2.
What is the InChIKey of 5-nitro-1,2,3,4-tetrahydroquinazoline?
The InChIKey is HCYZSVHBZOHWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c12-11(13)8-3-1-2-7-6(8)4-9-5-10-7/h1-3,9-10H,4-5H2.
What are the key properties of 5-nitro-1,2,3,4-tetrahydroquinazoline?
5-nitro-1,2,3,4-tetrahydroquinazoline has a molecular weight of 179.18 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,2,3,4-tetrahydroquinazoline is sourced from PubChem (CID 67696977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).