(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate

C13H17Cl2NO4Si — CID 68519057

IUPAC(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
SMILESC[Si](Cl)(Cl)CCCCC(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17Cl2NO4Si/c1-21(14,15)9-5-4-8-13(17)20-10-11-6-2-3-7-12(11)16(18)19/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyDOKCYGWXICONPK-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.36
Rot. Bonds8

About (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate

(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate (PubChem CID 68519057) has the molecular formula C13H17Cl2NO4Si and a molecular weight of 350.27 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
PubChem CID68519057
Molecular FormulaC13H17Cl2NO4Si
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
SMILESC[Si](Cl)(Cl)CCCCC(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17Cl2NO4Si/c1-21(14,15)9-5-4-8-13(17)20-10-11-6-2-3-7-12(11)16(18)19/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyDOKCYGWXICONPK-UHFFFAOYSA-N
XLogP4.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 2-fluoro-11-trichlorosilylundecanoate
CID 153492498
(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874110
(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367926
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 175958630
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate?
The IUPAC name of (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate (CID 68519057) is (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate.
What is the SMILES notation for (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate?
The canonical SMILES for (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate is C[Si](Cl)(Cl)CCCCC(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate?
The InChIKey is DOKCYGWXICONPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4Si/c1-21(14,15)9-5-4-8-13(17)20-10-11-6-2-3-7-12(11)16(18)19/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate?
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate has a molecular weight of 350.27 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate is sourced from PubChem (CID 68519057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).