[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate

C20H28BrNO4 — CID 101351174

IUPAC[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate
SMILESCCCCCCCCCC/C=C(\Br)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28BrNO4/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-26-20(23)17-12-14-19(15-13-17)22(24)25/h11-15H,2-10,16H2,1H3/b18-11-
InChIKeyLNOJTWNYGNJMSG-WQRHYEAKSA-N
MW426.35 g/mol
LogP6.56
Rot. Bonds13

About [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate

[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate (PubChem CID 101351174) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate
PubChem CID101351174
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Name[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate
SMILESCCCCCCCCCC/C=C(\Br)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28BrNO4/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-26-20(23)17-12-14-19(15-13-17)22(24)25/h11-15H,2-10,16H2,1H3/b18-11-
InChIKeyLNOJTWNYGNJMSG-WQRHYEAKSA-N
XLogP6.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-oxobutyl 4-nitrobenzoate
CID 121296257
2-butoxyethyl 4-nitrobenzoate
CID 3018330
ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
CID 56955228
2-ethylhexyl 4-nitrobenzoate
CID 591313
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(E)-pent-1-enyl] 4-nitrobenzoate
CID 142791042
N-(heptylideneamino)-4-nitrobenzamide
CID 4526908
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
2,2-diamino-1-(4-nitrophenyl)nonan-1-one
CID 142402457

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate?
The IUPAC name of [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate (CID 101351174) is [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate?
The canonical SMILES for [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate is CCCCCCCCCC/C=C(\Br)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate?
The InChIKey is LNOJTWNYGNJMSG-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-26-20(23)17-12-14-19(15-13-17)22(24)25/h11-15H,2-10,16H2,1H3/b18-11-.
What are the key properties of [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate?
[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate has a molecular weight of 426.35 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate is sourced from PubChem (CID 101351174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).