(2-nitrophenyl) 3,4,5-trimethoxybenzoate

C16H15NO7 — CID 905326

IUPAC(2-nitrophenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C16H15NO7/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(18)24-12-7-5-4-6-11(12)17(19)20/h4-9H,1-3H3
InChIKeyJLZAVDKILYYAHK-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.84
Rot. Bonds6

About (2-nitrophenyl) 3,4,5-trimethoxybenzoate

(2-nitrophenyl) 3,4,5-trimethoxybenzoate (PubChem CID 905326) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is (2-nitrophenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2-nitrophenyl) 3,4,5-trimethoxybenzoate
PubChem CID905326
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Name(2-nitrophenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C16H15NO7/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(18)24-12-7-5-4-6-11(12)17(19)20/h4-9H,1-3H3
InChIKeyJLZAVDKILYYAHK-UHFFFAOYSA-N
XLogP2.84
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010675
[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010896
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55487110

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2-nitrophenyl) 3,4,5-trimethoxybenzoate (CID 905326) is (2-nitrophenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2-nitrophenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2-nitrophenyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of (2-nitrophenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is JLZAVDKILYYAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-21-13-8-10(9-14(22-2)15(13)23-3)16(18)24-12-7-5-4-6-11(12)17(19)20/h4-9H,1-3H3.
What are the key properties of (2-nitrophenyl) 3,4,5-trimethoxybenzoate?
(2-nitrophenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 333.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 905326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).