(2-nitrophenyl)methyl 3,4-dimethoxybenzoate

C16H15NO6 — CID 3965784

IUPAC(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15NO6/c1-21-14-8-7-11(9-15(14)22-2)16(18)23-10-12-5-3-4-6-13(12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyPJWHAVMHAOKRMC-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.97
Rot. Bonds6

About (2-nitrophenyl)methyl 3,4-dimethoxybenzoate

(2-nitrophenyl)methyl 3,4-dimethoxybenzoate (PubChem CID 3965784) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
PubChem CID3965784
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15NO6/c1-21-14-8-7-11(9-15(14)22-2)16(18)23-10-12-5-3-4-6-13(12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyPJWHAVMHAOKRMC-UHFFFAOYSA-N
XLogP2.97
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
3-methoxy-4-[(2-nitrophenyl)methoxy]benzenecarboximidamide
CID 82253849
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3,4-dimethoxybenzoate?
The IUPAC name of (2-nitrophenyl)methyl 3,4-dimethoxybenzoate (CID 3965784) is (2-nitrophenyl)methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3,4-dimethoxybenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (2-nitrophenyl)methyl 3,4-dimethoxybenzoate?
The InChIKey is PJWHAVMHAOKRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-14-8-7-11(9-15(14)22-2)16(18)23-10-12-5-3-4-6-13(12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of (2-nitrophenyl)methyl 3,4-dimethoxybenzoate?
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate has a molecular weight of 317.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 3965784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).