(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate

C18H12ClNO6 — CID 7834811

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1Cl
InChIInChI=1S/C18H12ClNO6/c1-10-6-16-14(8-15(10)19)12(7-17(21)26-16)9-25-18(22)11-2-4-13(5-3-11)20(23)24/h2-8H,9H2,1H3
InChIKeyZIFVACDENDUSJQ-UHFFFAOYSA-N
MW373.75 g/mol
LogP4.02
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate (PubChem CID 7834811) has the molecular formula C18H12ClNO6 and a molecular weight of 373.75 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
PubChem CID7834811
Molecular FormulaC18H12ClNO6
Molecular Weight373.75 g/mol
Exact Mass373.04
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1Cl
InChIInChI=1S/C18H12ClNO6/c1-10-6-16-14(8-15(10)19)12(7-17(21)26-16)9-25-18(22)11-2-4-13(5-3-11)20(23)24/h2-8H,9H2,1H3
InChIKeyZIFVACDENDUSJQ-UHFFFAOYSA-N
XLogP4.02
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 54.02
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'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate (CID 7834811) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate?
The InChIKey is ZIFVACDENDUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO6/c1-10-6-16-14(8-15(10)19)12(7-17(21)26-16)9-25-18(22)11-2-4-13(5-3-11)20(23)24/h2-8H,9H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate has a molecular weight of 373.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate is sourced from PubChem (CID 7834811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).