1-ethyl-2-(2-methylphenyl)-3-nitroazulene

C19H17NO2 — CID 101157064

IUPAC1-ethyl-2-(2-methylphenyl)-3-nitroazulene
SMILESCCc1c2cccccc-2c([N+](=O)[O-])c1-c1ccccc1C
InChIInChI=1S/C19H17NO2/c1-3-14-16-11-5-4-6-12-17(16)19(20(21)22)18(14)15-10-8-7-9-13(15)2/h4-12H,3H2,1-2H3
InChIKeyUENUCPYKIOFNPS-UHFFFAOYSA-N
MW291.35 g/mol
LogP5.24
Rot. Bonds3

About 1-ethyl-2-(2-methylphenyl)-3-nitroazulene

1-ethyl-2-(2-methylphenyl)-3-nitroazulene (PubChem CID 101157064) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylphenyl)-3-nitroazulene.

Molecular Properties

Compound Name1-ethyl-2-(2-methylphenyl)-3-nitroazulene
PubChem CID101157064
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name1-ethyl-2-(2-methylphenyl)-3-nitroazulene
SMILESCCc1c2cccccc-2c([N+](=O)[O-])c1-c1ccccc1C
InChIInChI=1S/C19H17NO2/c1-3-14-16-11-5-4-6-12-17(16)19(20(21)22)18(14)15-10-8-7-9-13(15)2/h4-12H,3H2,1-2H3
InChIKeyUENUCPYKIOFNPS-UHFFFAOYSA-N
XLogP5.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.35
LogP ≤ 55.24
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

1-(2-methylphenyl)-2,3,4-trinitrobenzene
CID 141268177
ethane;2-ethyl-1-methyl-3-(2-methylphenyl)benzene
CID 144910624
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983
ethane;3-methyl-2-nitrobenzaldehyde;propane
CID 165131834
1-(2-butoxy-4-methoxyphenyl)-3-(2-methylphenyl)-2-nitrobenzene
CID 71044568
1,3-bis[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-5-tert-butyl-2-nitrobenzene
CID 102333543
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1,3-diethyl-2-nitrofluorene-9,9-dicarboxylic acid
CID 142731389
1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene
CID 88792480
4-(3-methyl-2-nitrophenyl)-1-phenylindole
CID 135264974
5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]-4-nitro-1,2-oxazole
CID 10425380
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylphenyl)-3-nitroazulene?
The IUPAC name of 1-ethyl-2-(2-methylphenyl)-3-nitroazulene (CID 101157064) is 1-ethyl-2-(2-methylphenyl)-3-nitroazulene.
What is the SMILES notation for 1-ethyl-2-(2-methylphenyl)-3-nitroazulene?
The canonical SMILES for 1-ethyl-2-(2-methylphenyl)-3-nitroazulene is CCc1c2cccccc-2c([N+](=O)[O-])c1-c1ccccc1C.
What is the InChIKey of 1-ethyl-2-(2-methylphenyl)-3-nitroazulene?
The InChIKey is UENUCPYKIOFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-3-14-16-11-5-4-6-12-17(16)19(20(21)22)18(14)15-10-8-7-9-13(15)2/h4-12H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-(2-methylphenyl)-3-nitroazulene?
1-ethyl-2-(2-methylphenyl)-3-nitroazulene has a molecular weight of 291.35 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylphenyl)-3-nitroazulene is sourced from PubChem (CID 101157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).