1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene

C16H21NO3 — CID 151428253

IUPAC1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene
SMILESCc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCCCC1
InChIInChI=1S/C16H21NO3/c1-11(2)20-16-10-14(13-7-5-4-6-8-13)12(3)9-15(16)17(18)19/h7,9-11H,4-6,8H2,1-3H3
InChIKeyPBYZJALSMLUFTN-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.65
Rot. Bonds4

About 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene

1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene (PubChem CID 151428253) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene
PubChem CID151428253
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene
SMILESCc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCCCC1
InChIInChI=1S/C16H21NO3/c1-11(2)20-16-10-14(13-7-5-4-6-8-13)12(3)9-15(16)17(18)19/h7,9-11H,4-6,8H2,1-3H3
InChIKeyPBYZJALSMLUFTN-UHFFFAOYSA-N
XLogP4.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium
CID 144966532
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678730
3-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-2,5-dihydro-1H-pyrrole
CID 126747135
1-(cyclopenten-1-yl)-2-nitrobenzene
CID 86242284
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
CID 22622895
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
2-(difluoromethyl)-5-nitro-4-propan-2-yloxypyridine
CID 167456886
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
[3-(cyclohexen-1-yl)-6-nitroindol-1-yl]-tri(propan-2-yl)silane
CID 58472203

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene?
The IUPAC name of 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene (CID 151428253) is 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene.
What is the SMILES notation for 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene?
The canonical SMILES for 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene is Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene?
The InChIKey is PBYZJALSMLUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(2)20-16-10-14(13-7-5-4-6-8-13)12(3)9-15(16)17(18)19/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene?
1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene has a molecular weight of 275.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene is sourced from PubChem (CID 151428253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).