4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene

C12H15NO2 — CID 13463290

IUPAC4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
SMILESCC1(C)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15NO2/c1-12(2)7-3-4-9-8-10(13(14)15)5-6-11(9)12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQXWYXVHBCXPTOP-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.21
Rot. Bonds1

About 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene

4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene (PubChem CID 13463290) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
PubChem CID13463290
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
SMILESCC1(C)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15NO2/c1-12(2)7-3-4-9-8-10(13(14)15)5-6-11(9)12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQXWYXVHBCXPTOP-UHFFFAOYSA-N
XLogP3.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
CID 151001715
6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
CID 122553271
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
CID 57211376
CID 57211376
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
CID 69140709
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 57245606
2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal
CID 174442322
2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
CID 67264132

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene?
The IUPAC name of 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene (CID 13463290) is 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene is CC1(C)CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene?
The InChIKey is QXWYXVHBCXPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2)7-3-4-9-8-10(13(14)15)5-6-11(9)12/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene?
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene has a molecular weight of 205.26 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 13463290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).