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

C18H11Cl2NO6 — CID 7851945

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2cc1Cl
InChIInChI=1S/C18H11Cl2NO6/c1-9-4-16-13(7-14(9)20)10(5-17(22)27-16)8-26-18(23)12-3-2-11(19)6-15(12)21(24)25/h2-7H,8H2,1H3
InChIKeyNAISZZAHEYEHBT-UHFFFAOYSA-N
MW408.19 g/mol
LogP4.67
Rot. Bonds4

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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate (PubChem CID 7851945) has the molecular formula C18H11Cl2NO6 and a molecular weight of 408.19 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
PubChem CID7851945
Molecular FormulaC18H11Cl2NO6
Molecular Weight408.19 g/mol
Exact Mass407.00
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2cc1Cl
InChIInChI=1S/C18H11Cl2NO6/c1-9-4-16-13(7-14(9)20)10(5-17(22)27-16)8-26-18(23)12-3-2-11(19)6-15(12)21(24)25/h2-7H,8H2,1H3
InChIKeyNAISZZAHEYEHBT-UHFFFAOYSA-N
XLogP4.67
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 54.67
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 5-chloro-2-methoxybenzoate
CID 7235618
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CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194061
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(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-chloro-2-nitrobenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate (CID 7851945) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate?
The InChIKey is NAISZZAHEYEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO6/c1-9-4-16-13(7-14(9)20)10(5-17(22)27-16)8-26-18(23)12-3-2-11(19)6-15(12)21(24)25/h2-7H,8H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate has a molecular weight of 408.19 g/mol, XLogP of 4.67, 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-chloro-2-nitrobenzoate is sourced from PubChem (CID 7851945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).