(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone

C16H21NO4 — CID 90800279

IUPAC(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone
SMILESCC1(C)CCC(C)(C)C(C(=O)c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C16H21NO4/c1-15(2)9-10-16(3,4)21-14(15)13(18)11-5-7-12(8-6-11)17(19)20/h5-8,14H,9-10H2,1-4H3
InChIKeyJTVJMVPESXRZHT-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.76
Rot. Bonds3

About (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone

(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone (PubChem CID 90800279) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone
PubChem CID90800279
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone
SMILESCC1(C)CCC(C)(C)C(C(=O)c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C16H21NO4/c1-15(2)9-10-16(3,4)21-14(15)13(18)11-5-7-12(8-6-11)17(19)20/h5-8,14H,9-10H2,1-4H3
InChIKeyJTVJMVPESXRZHT-UHFFFAOYSA-N
XLogP3.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
CID 85197093
(4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 47432382
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
4-nitro-N-trimethylsilylbenzamide
CID 12726300
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
CID 114304298
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;4-nitrobenzoic acid
CID 71339650

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone (CID 90800279) is (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone is CC1(C)CCC(C)(C)C(C(=O)c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone?
The InChIKey is JTVJMVPESXRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2)9-10-16(3,4)21-14(15)13(18)11-5-7-12(8-6-11)17(19)20/h5-8,14H,9-10H2,1-4H3.
What are the key properties of (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone?
(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone is sourced from PubChem (CID 90800279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).