bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate

C27H22N4O7 — CID 141265764

IUPACbis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
SMILESCc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(C)nc2)cn1
InChIInChI=1S/C27H22N4O7/c1-17-3-5-19(15-28-17)11-21-13-23(30(33)34)7-9-25(21)37-27(32)38-26-10-8-24(31(35)36)14-22(26)12-20-6-4-18(2)29-16-20/h3-10,13-16H,11-12H2,1-2H3
InChIKeyBLYXYMUKLIGYKD-UHFFFAOYSA-N
MW514.49 g/mol
LogP5.67
Rot. Bonds8

About bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate

bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate (PubChem CID 141265764) has the molecular formula C27H22N4O7 and a molecular weight of 514.49 g/mol. Its IUPAC name is bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Namebis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
PubChem CID141265764
Molecular FormulaC27H22N4O7
Molecular Weight514.49 g/mol
Exact Mass514.15
IUPAC Namebis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
SMILESCc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(C)nc2)cn1
InChIInChI=1S/C27H22N4O7/c1-17-3-5-19(15-28-17)11-21-13-23(30(33)34)7-9-25(21)37-27(32)38-26-10-8-24(31(35)36)14-22(26)12-20-6-4-18(2)29-16-20/h3-10,13-16H,11-12H2,1-2H3
InChIKeyBLYXYMUKLIGYKD-UHFFFAOYSA-N
XLogP5.67
TPSA147.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate
CID 154637272
bis[2-[(1-ethylcyclopropyl)methyl]-4-nitrophenyl] carbonate
CID 162350988
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 90887971
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
N-(2-methoxy-5-nitrophenyl)-6-methylpyridine-3-carboxamide
CID 46511382

Frequently Asked Questions

What is the IUPAC name of bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate?
The IUPAC name of bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate (CID 141265764) is bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate.
What is the SMILES notation for bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate?
The canonical SMILES for bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate is Cc1ccc(Cc2cc([N+](=O)[O-])ccc2OC(=O)Oc2ccc([N+](=O)[O-])cc2Cc2ccc(C)nc2)cn1.
What is the InChIKey of bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate?
The InChIKey is BLYXYMUKLIGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O7/c1-17-3-5-19(15-28-17)11-21-13-23(30(33)34)7-9-25(21)37-27(32)38-26-10-8-24(31(35)36)14-22(26)12-20-6-4-18(2)29-16-20/h3-10,13-16H,11-12H2,1-2H3.
What are the key properties of bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate?
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate has a molecular weight of 514.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate is sourced from PubChem (CID 141265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).