1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene

C18H17NO2 — CID 19034467

IUPAC1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
SMILESCC1(C)CC=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17NO2/c1-18(2)11-10-15(13-6-4-3-5-7-13)16-12-14(19(20)21)8-9-17(16)18/h3-10,12H,11H2,1-2H3
InChIKeyZLAXXUHDWDALLH-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.71
Rot. Bonds2

About 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene

1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene (PubChem CID 19034467) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene.

Molecular Properties

Compound Name1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
PubChem CID19034467
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene
SMILESCC1(C)CC=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17NO2/c1-18(2)11-10-15(13-6-4-3-5-7-13)16-12-14(19(20)21)8-9-17(16)18/h3-10,12H,11H2,1-2H3
InChIKeyZLAXXUHDWDALLH-UHFFFAOYSA-N
XLogP4.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.71
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

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CID 177372379
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CID 123637340
(2E)-2-(3,3-dimethyl-6-nitro-2H-inden-1-ylidene)acetonitrile
CID 25208578
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CID 158172587
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
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CID 134926206
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
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CID 14317417

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene?
The IUPAC name of 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene (CID 19034467) is 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene.
What is the SMILES notation for 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene?
The canonical SMILES for 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene is CC1(C)CC=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene?
The InChIKey is ZLAXXUHDWDALLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-18(2)11-10-15(13-6-4-3-5-7-13)16-12-14(19(20)21)8-9-17(16)18/h3-10,12H,11H2,1-2H3.
What are the key properties of 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene?
1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene has a molecular weight of 279.34 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-6-nitro-4-phenyl-2H-naphthalene is sourced from PubChem (CID 19034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).