(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate

C16H12N2O5 — CID 2673309

IUPAC(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5/c1-22-15-7-6-13(8-14(15)18(20)21)16(19)23-10-12-4-2-11(9-17)3-5-12/h2-8H,10H2,1H3
InChIKeyKBICHBIJBXCBLC-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.83
Rot. Bonds5

About (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate

(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate (PubChem CID 2673309) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
PubChem CID2673309
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5/c1-22-15-7-6-13(8-14(15)18(20)21)16(19)23-10-12-4-2-11(9-17)3-5-12/h2-8H,10H2,1H3
InChIKeyKBICHBIJBXCBLC-UHFFFAOYSA-N
XLogP2.83
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.83
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

(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678276
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate (CID 2673309) is (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is KBICHBIJBXCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-22-15-7-6-13(8-14(15)18(20)21)16(19)23-10-12-4-2-11(9-17)3-5-12/h2-8H,10H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate?
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 312.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2673309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).