dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate

C16H19NO7 — CID 68974938

IUPACdipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
SMILESCCCOC(=O)/C=C(\Oc1cccc([N+](=O)[O-])c1)C(=O)OCCC
InChIInChI=1S/C16H19NO7/c1-3-8-22-15(18)11-14(16(19)23-9-4-2)24-13-7-5-6-12(10-13)17(20)21/h5-7,10-11H,3-4,8-9H2,1-2H3/b14-11-
InChIKeyJSFIPLVEHVVEEV-KAMYIIQDSA-N
MW337.33 g/mol
LogP2.76
Rot. Bonds9

About dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate

dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate (PubChem CID 68974938) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
PubChem CID68974938
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namedipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
SMILESCCCOC(=O)/C=C(\Oc1cccc([N+](=O)[O-])c1)C(=O)OCCC
InChIInChI=1S/C16H19NO7/c1-3-8-22-15(18)11-14(16(19)23-9-4-2)24-13-7-5-6-12(10-13)17(20)21/h5-7,10-11H,3-4,8-9H2,1-2H3/b14-11-
InChIKeyJSFIPLVEHVVEEV-KAMYIIQDSA-N
XLogP2.76
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2-(4-nitrophenoxy)but-2-enedioate
CID 68975564
dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
CID 68974473
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
propyl N-(3-nitrophenyl)carbamate
CID 522989
bis(3-nitrophenyl) hexanedioate
CID 139641795
O-(3-nitrophenyl) carbamothioate
CID 56992342
(3-nitrophenyl) 3-bromo-4-propoxybenzoate
CID 23012651
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
1-nitro-3-octoxybenzene
CID 3442932

Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate?
The IUPAC name of dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate (CID 68974938) is dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate.
What is the SMILES notation for dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate?
The canonical SMILES for dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate is CCCOC(=O)/C=C(\Oc1cccc([N+](=O)[O-])c1)C(=O)OCCC.
What is the InChIKey of dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate?
The InChIKey is JSFIPLVEHVVEEV-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19NO7/c1-3-8-22-15(18)11-14(16(19)23-9-4-2)24-13-7-5-6-12(10-13)17(20)21/h5-7,10-11H,3-4,8-9H2,1-2H3/b14-11-.
What are the key properties of dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate?
dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate has a molecular weight of 337.33 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate is sourced from PubChem (CID 68974938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).