(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate

C21H12ClNO6 — CID 2631148

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H12ClNO6/c22-17-7-6-14(23(26)27)10-16(17)21(25)28-11-13-9-19(24)29-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11H2
InChIKeyQZTHZCGYQAFZFL-UHFFFAOYSA-N
MW409.78 g/mol
LogP4.86
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate (PubChem CID 2631148) has the molecular formula C21H12ClNO6 and a molecular weight of 409.78 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
PubChem CID2631148
Molecular FormulaC21H12ClNO6
Molecular Weight409.78 g/mol
Exact Mass409.04
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H12ClNO6/c22-17-7-6-14(23(26)27)10-16(17)21(25)28-11-13-9-19(24)29-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11H2
InChIKeyQZTHZCGYQAFZFL-UHFFFAOYSA-N
XLogP4.86
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate (CID 2631148) is (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate?
The InChIKey is QZTHZCGYQAFZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO6/c22-17-7-6-14(23(26)27)10-16(17)21(25)28-11-13-9-19(24)29-18-8-5-12-3-1-2-4-15(12)20(13)18/h1-10H,11H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate has a molecular weight of 409.78 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).