[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate

C14H10FNO5 — CID 125470549

IUPAC[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1Cc1ccc(F)cc1
InChIInChI=1S/C14H10FNO5/c15-11-3-1-9(2-4-11)7-10-8-12(16(19)20)5-6-13(10)21-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyVWSYELIYYQVIFK-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.38
Rot. Bonds4

About [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate

[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 125470549) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
PubChem CID125470549
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1Cc1ccc(F)cc1
InChIInChI=1S/C14H10FNO5/c15-11-3-1-9(2-4-11)7-10-8-12(16(19)20)5-6-13(10)21-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyVWSYELIYYQVIFK-UHFFFAOYSA-N
XLogP3.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 90887971
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195
[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
CID 140985054
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
bis[2-[(6-methyl-3-pyridinyl)methyl]-4-nitrophenyl] carbonate
CID 141265764
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
[2-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]-4-nitrophenyl] hydrogen carbonate
CID 69033552
(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
CID 7924199
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate (CID 125470549) is [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate is O=C(O)Oc1ccc([N+](=O)[O-])cc1Cc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
The InChIKey is VWSYELIYYQVIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c15-11-3-1-9(2-4-11)7-10-8-12(16(19)20)5-6-13(10)21-14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate?
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 291.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 125470549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).