bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate

C25H30Br2N2O7 — CID 164884062

IUPACbis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1CCCCCCBr)Oc1ccc([N+](=O)[O-])cc1CCCCCCBr
InChIInChI=1S/C25H30Br2N2O7/c26-15-7-3-1-5-9-19-17-21(28(31)32)11-13-23(19)35-25(30)36-24-14-12-22(29(33)34)18-20(24)10-6-2-4-8-16-27/h11-14,17-18H,1-10,15-16H2
InChIKeyYHWJNMCAJDVSMI-UHFFFAOYSA-N
MW630.33 g/mol
LogP8.08
Rot. Bonds16

About bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate

bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate (PubChem CID 164884062) has the molecular formula C25H30Br2N2O7 and a molecular weight of 630.33 g/mol. Its IUPAC name is bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
PubChem CID164884062
Molecular FormulaC25H30Br2N2O7
Molecular Weight630.33 g/mol
Exact Mass628.04
IUPAC Namebis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1CCCCCCBr)Oc1ccc([N+](=O)[O-])cc1CCCCCCBr
InChIInChI=1S/C25H30Br2N2O7/c26-15-7-3-1-5-9-19-17-21(28(31)32)11-13-23(19)35-25(30)36-24-14-12-22(29(33)34)18-20(24)10-6-2-4-8-16-27/h11-14,17-18H,1-10,15-16H2
InChIKeyYHWJNMCAJDVSMI-UHFFFAOYSA-N
XLogP8.08
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.33
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
6-bromo-1-(2-methoxy-5-nitrophenyl)hexan-3-one
CID 106798888
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504

Frequently Asked Questions

What is the IUPAC name of bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate (CID 164884062) is bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1CCCCCCBr)Oc1ccc([N+](=O)[O-])cc1CCCCCCBr.
What is the InChIKey of bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate?
The InChIKey is YHWJNMCAJDVSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Br2N2O7/c26-15-7-3-1-5-9-19-17-21(28(31)32)11-13-23(19)35-25(30)36-24-14-12-22(29(33)34)18-20(24)10-6-2-4-8-16-27/h11-14,17-18H,1-10,15-16H2.
What are the key properties of bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate?
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate has a molecular weight of 630.33 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate is sourced from PubChem (CID 164884062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).