bis(but-2-enoic acid);nitrobenzene

C14H17NO6 — CID 67587099

IUPACbis(but-2-enoic acid);nitrobenzene
SMILESCC=CC(=O)O.CC=CC(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.2C4H6O2/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4(5)6/h1-5H;2*2-3H,1H3,(H,5,6)
InChIKeyJDCNZRQDVLPKRD-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.89
Rot. Bonds3

About bis(but-2-enoic acid);nitrobenzene

bis(but-2-enoic acid);nitrobenzene (PubChem CID 67587099) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is bis(but-2-enoic acid);nitrobenzene.

Molecular Properties

Compound Namebis(but-2-enoic acid);nitrobenzene
PubChem CID67587099
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namebis(but-2-enoic acid);nitrobenzene
SMILESCC=CC(=O)O.CC=CC(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.2C4H6O2/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4(5)6/h1-5H;2*2-3H,1H3,(H,5,6)
InChIKeyJDCNZRQDVLPKRD-UHFFFAOYSA-N
XLogP2.89
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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CID 68662598
carbonic acid;nitrobenzene
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acetic acid;benzene;nitrobenzene;propane
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CID 173344007
acetyl acetate;nitrobenzene
CID 172833883
but-2-ene;ethane;nitrobenzene;prop-1-ene
CID 159001783
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
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CID 174553859
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enoic acid);nitrobenzene?
The IUPAC name of bis(but-2-enoic acid);nitrobenzene (CID 67587099) is bis(but-2-enoic acid);nitrobenzene.
What is the SMILES notation for bis(but-2-enoic acid);nitrobenzene?
The canonical SMILES for bis(but-2-enoic acid);nitrobenzene is CC=CC(=O)O.CC=CC(=O)O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of bis(but-2-enoic acid);nitrobenzene?
The InChIKey is JDCNZRQDVLPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.2C4H6O2/c8-7(9)6-4-2-1-3-5-6;2*1-2-3-4(5)6/h1-5H;2*2-3H,1H3,(H,5,6).
What are the key properties of bis(but-2-enoic acid);nitrobenzene?
bis(but-2-enoic acid);nitrobenzene has a molecular weight of 295.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enoic acid);nitrobenzene is sourced from PubChem (CID 67587099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).