(3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

C18H12ClNO5 — CID 139095755

IUPAC(3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESO=c1oc2ccccc2c2c1[C@H](c1ccccc1Cl)[C@@H]([N+](=O)[O-])CO2
InChIInChI=1S/C18H12ClNO5/c19-12-7-3-1-5-10(12)15-13(20(22)23)9-24-17-11-6-2-4-8-14(11)25-18(21)16(15)17/h1-8,13,15H,9H2/t13-,15+/m0/s1
InChIKeyNMJVWDKLMAOGJI-DZGCQCFKSA-N
MW357.75 g/mol
LogP3.62
Rot. Bonds2

About (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one

(3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (PubChem CID 139095755) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name(3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
PubChem CID139095755
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name(3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
SMILESO=c1oc2ccccc2c2c1[C@H](c1ccccc1Cl)[C@@H]([N+](=O)[O-])CO2
InChIInChI=1S/C18H12ClNO5/c19-12-7-3-1-5-10(12)15-13(20(22)23)9-24-17-11-6-2-4-8-14(11)25-18(21)16(15)17/h1-8,13,15H,9H2/t13-,15+/m0/s1
InChIKeyNMJVWDKLMAOGJI-DZGCQCFKSA-N
XLogP3.62
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one (CID 139095755) is (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is O=c1oc2ccccc2c2c1[C@H](c1ccccc1Cl)[C@@H]([N+](=O)[O-])CO2.
What is the InChIKey of (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
The InChIKey is NMJVWDKLMAOGJI-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-12-7-3-1-5-10(12)15-13(20(22)23)9-24-17-11-6-2-4-8-14(11)25-18(21)16(15)17/h1-8,13,15H,9H2/t13-,15+/m0/s1.
What are the key properties of (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one?
(3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one has a molecular weight of 357.75 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-chlorophenyl)-3-nitro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 139095755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).