bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate

C21H20N2O7 — CID 135376037

IUPACbis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
SMILESC/C(=C/COC(=O)OC/C=C(/C)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O7/c1-15(17-5-3-7-19(13-17)22(25)26)9-11-29-21(24)30-12-10-16(2)18-6-4-8-20(14-18)23(27)28/h3-10,13-14H,11-12H2,1-2H3/b15-9-,16-10-
InChIKeyCRCCHDMASILRDZ-VULZFCBJSA-N
MW412.40 g/mol
LogP5.16
Rot. Bonds8

About bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate

bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate (PubChem CID 135376037) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate.

Molecular Properties

Compound Namebis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
PubChem CID135376037
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namebis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
SMILESC/C(=C/COC(=O)OC/C=C(/C)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O7/c1-15(17-5-3-7-19(13-17)22(25)26)9-11-29-21(24)30-12-10-16(2)18-6-4-8-20(14-18)23(27)28/h3-10,13-14H,11-12H2,1-2H3/b15-9-,16-10-
InChIKeyCRCCHDMASILRDZ-VULZFCBJSA-N
XLogP5.16
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-nitrophenyl)hex-4-enoic acid
CID 131886614
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-methoxy-2-(3-nitrophenyl)ethenyl]oxidanium
CID 71420084
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate?
The IUPAC name of bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate (CID 135376037) is bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate.
What is the SMILES notation for bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate?
The canonical SMILES for bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate is C/C(=C/COC(=O)OC/C=C(/C)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate?
The InChIKey is CRCCHDMASILRDZ-VULZFCBJSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-15(17-5-3-7-19(13-17)22(25)26)9-11-29-21(24)30-12-10-16(2)18-6-4-8-20(14-18)23(27)28/h3-10,13-14H,11-12H2,1-2H3/b15-9-,16-10-.
What are the key properties of bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate?
bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate has a molecular weight of 412.40 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate is sourced from PubChem (CID 135376037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).