methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate

C16H23NO5 — CID 167576311

IUPACmethane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
SMILESC.CCC(=O)OC(C)c1cc(CCC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO5.CH4/c1-4-15(18)21-11(3)13-9-12(6-5-10(2)17)7-8-14(13)16(19)20;/h7-9,11H,4-6H2,1-3H3;1H4
InChIKeyGOUAWSJOFLXDSX-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.77
Rot. Bonds7

About methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate

methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate (PubChem CID 167576311) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate.

Molecular Properties

Compound Namemethane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
PubChem CID167576311
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
SMILESC.CCC(=O)OC(C)c1cc(CCC(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO5.CH4/c1-4-15(18)21-11(3)13-9-12(6-5-10(2)17)7-8-14(13)16(19)20;/h7-9,11H,4-6H2,1-3H3;1H4
InChIKeyGOUAWSJOFLXDSX-UHFFFAOYSA-N
XLogP3.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
CID 153300154
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
CID 170414011
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
CID 89194362
CID 89194362
CID 170641197
CID 170641197
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
CID 135126723

Frequently Asked Questions

What is the IUPAC name of methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate?
The IUPAC name of methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate (CID 167576311) is methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate.
What is the SMILES notation for methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate?
The canonical SMILES for methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate is C.CCC(=O)OC(C)c1cc(CCC(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate?
The InChIKey is GOUAWSJOFLXDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.CH4/c1-4-15(18)21-11(3)13-9-12(6-5-10(2)17)7-8-14(13)16(19)20;/h7-9,11H,4-6H2,1-3H3;1H4.
What are the key properties of methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate?
methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate has a molecular weight of 309.36 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate is sourced from PubChem (CID 167576311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).