1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate

C17H25NO4 — CID 153300154

IUPAC1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1cc(CC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H25NO4/c1-11(2)16(19)22-12(3)14-9-13(10-17(4,5)6)7-8-15(14)18(20)21/h7-9,11-12H,10H2,1-6H3
InChIKeyNJGYPUKOQYHQRA-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.44
Rot. Bonds5

About 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate

1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate (PubChem CID 153300154) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
PubChem CID153300154
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1cc(CC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H25NO4/c1-11(2)16(19)22-12(3)14-9-13(10-17(4,5)6)7-8-15(14)18(20)21/h7-9,11-12H,10H2,1-6H3
InChIKeyNJGYPUKOQYHQRA-UHFFFAOYSA-N
XLogP4.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.44
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

methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
CID 167576311
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1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
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bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
(2S)-2-amino-3-[3-(carboxymethyl)-4-nitrophenyl]-2-methylpropanoic acid;hydrochloride
CID 70608404
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
CID 89194362
CID 89194362
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate?
The IUPAC name of 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate (CID 153300154) is 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate is CC(C)C(=O)OC(C)c1cc(CC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate?
The InChIKey is NJGYPUKOQYHQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-11(2)16(19)22-12(3)14-9-13(10-17(4,5)6)7-8-15(14)18(20)21/h7-9,11-12H,10H2,1-6H3.
What are the key properties of 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate?
1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate has a molecular weight of 307.39 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 153300154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).