bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene

C25H29N3O10 — CID 145459160

IUPACbis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
SMILESC=CC[N+](=O)[O-].O=C(CCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O8.C3H5NO2/c25-21(31-19-13-9-17(10-14-19)23(27)28)7-5-3-1-2-4-6-8-22(26)32-20-15-11-18(12-16-20)24(29)30;1-2-3-4(5)6/h9-16H,1-8H2;2H,1,3H2
InChIKeyJQDFFZWLRBOXCF-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.58
Rot. Bonds15

About bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene

bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene (PubChem CID 145459160) has the molecular formula C25H29N3O10 and a molecular weight of 531.52 g/mol. Its IUPAC name is bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene.

Molecular Properties

Compound Namebis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
PubChem CID145459160
Molecular FormulaC25H29N3O10
Molecular Weight531.52 g/mol
Exact Mass531.19
IUPAC Namebis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
SMILESC=CC[N+](=O)[O-].O=C(CCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N2O8.C3H5NO2/c25-21(31-19-13-9-17(10-14-19)23(27)28)7-5-3-1-2-4-6-8-22(26)32-20-15-11-18(12-16-20)24(29)30;1-2-3-4(5)6/h9-16H,1-8H2;2H,1,3H2
InChIKeyJQDFFZWLRBOXCF-UHFFFAOYSA-N
XLogP5.58
TPSA182.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
(3-nitrophenyl) undec-10-enoate
CID 86208856
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene?
The IUPAC name of bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene (CID 145459160) is bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene.
What is the SMILES notation for bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene?
The canonical SMILES for bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene is C=CC[N+](=O)[O-].O=C(CCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene?
The InChIKey is JQDFFZWLRBOXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8.C3H5NO2/c25-21(31-19-13-9-17(10-14-19)23(27)28)7-5-3-1-2-4-6-8-22(26)32-20-15-11-18(12-16-20)24(29)30;1-2-3-4(5)6/h9-16H,1-8H2;2H,1,3H2.
What are the key properties of bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene?
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene has a molecular weight of 531.52 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene is sourced from PubChem (CID 145459160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).