dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate

C16H19NO7 — CID 139983135

IUPACdipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate
SMILESCC(C)OC(=O)/C=C(\Oc1ccccc1[N+](=O)[O-])C(=O)OC(C)C
InChIInChI=1S/C16H19NO7/c1-10(2)22-15(18)9-14(16(19)23-11(3)4)24-13-8-6-5-7-12(13)17(20)21/h5-11H,1-4H3/b14-9-
InChIKeyIFCJMSAEVRJBMD-ZROIWOOFSA-N
MW337.33 g/mol
LogP2.76
Rot. Bonds7

About dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate

dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate (PubChem CID 139983135) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate
PubChem CID139983135
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namedipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate
SMILESCC(C)OC(=O)/C=C(\Oc1ccccc1[N+](=O)[O-])C(=O)OC(C)C
InChIInChI=1S/C16H19NO7/c1-10(2)22-15(18)9-14(16(19)23-11(3)4)24-13-8-6-5-7-12(13)17(20)21/h5-11H,1-4H3/b14-9-
InChIKeyIFCJMSAEVRJBMD-ZROIWOOFSA-N
XLogP2.76
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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

(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate
CID 17160888
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
ethoxy (2-nitrophenyl) carbonate
CID 88781671
(2-nitrophenyl) hexadecanoate
CID 4072416
(2-nitrophenyl) 2-methoxy-2-phenylacetate
CID 10085432
(2-nitrophenyl) morpholine-4-carboxylate
CID 895649
(2-nitrophenyl) pent-4-ynoate
CID 137365147
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate?
The IUPAC name of dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate (CID 139983135) is dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate.
What is the SMILES notation for dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate?
The canonical SMILES for dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate is CC(C)OC(=O)/C=C(\Oc1ccccc1[N+](=O)[O-])C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate?
The InChIKey is IFCJMSAEVRJBMD-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H19NO7/c1-10(2)22-15(18)9-14(16(19)23-11(3)4)24-13-8-6-5-7-12(13)17(20)21/h5-11H,1-4H3/b14-9-.
What are the key properties of dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate?
dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate has a molecular weight of 337.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (Z)-2-(2-nitrophenoxy)but-2-enedioate is sourced from PubChem (CID 139983135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).