[(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate

C17H14ClNO5 — CID 139193433

IUPAC[(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate
SMILESO=C(O[C@@H]1C[C@H](C[N+](=O)[O-])c2ccccc2O1)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO5/c18-13-5-3-4-11(8-13)17(20)24-16-9-12(10-19(21)22)14-6-1-2-7-15(14)23-16/h1-8,12,16H,9-10H2/t12-,16-/m1/s1
InChIKeyOLSJZIDWYKQNPG-MLGOLLRUSA-N
MW347.75 g/mol
LogP3.67
Rot. Bonds4

About [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate

[(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate (PubChem CID 139193433) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate
PubChem CID139193433
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name[(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate
SMILESO=C(O[C@@H]1C[C@H](C[N+](=O)[O-])c2ccccc2O1)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO5/c18-13-5-3-4-11(8-13)17(20)24-16-9-12(10-19(21)22)14-6-1-2-7-15(14)23-16/h1-8,12,16H,9-10H2/t12-,16-/m1/s1
InChIKeyOLSJZIDWYKQNPG-MLGOLLRUSA-N
XLogP3.67
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate?
The IUPAC name of [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate (CID 139193433) is [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate.
What is the SMILES notation for [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate?
The canonical SMILES for [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate is O=C(O[C@@H]1C[C@H](C[N+](=O)[O-])c2ccccc2O1)c1cccc(Cl)c1.
What is the InChIKey of [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate?
The InChIKey is OLSJZIDWYKQNPG-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H14ClNO5/c18-13-5-3-4-11(8-13)17(20)24-16-9-12(10-19(21)22)14-6-1-2-7-15(14)23-16/h1-8,12,16H,9-10H2/t12-,16-/m1/s1.
What are the key properties of [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate?
[(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate has a molecular weight of 347.75 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-yl] 3-chlorobenzoate is sourced from PubChem (CID 139193433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).