(3-nitrophenyl)methyl 2-benzamidoacetate

C16H14N2O5 — CID 891546

IUPAC(3-nitrophenyl)methyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c19-15(10-17-16(20)13-6-2-1-3-7-13)23-11-12-5-4-8-14(9-12)18(21)22/h1-9H,10-11H2,(H,17,20)
InChIKeyQHGAQWWVRNFOSR-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.07
Rot. Bonds6

About (3-nitrophenyl)methyl 2-benzamidoacetate

(3-nitrophenyl)methyl 2-benzamidoacetate (PubChem CID 891546) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-benzamidoacetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-benzamidoacetate
PubChem CID891546
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(3-nitrophenyl)methyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c19-15(10-17-16(20)13-6-2-1-3-7-13)23-11-12-5-4-8-14(9-12)18(21)22/h1-9H,10-11H2,(H,17,20)
InChIKeyQHGAQWWVRNFOSR-UHFFFAOYSA-N
XLogP2.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-benzamidoacetate?
The IUPAC name of (3-nitrophenyl)methyl 2-benzamidoacetate (CID 891546) is (3-nitrophenyl)methyl 2-benzamidoacetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-benzamidoacetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-benzamidoacetate is O=C(CNC(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-benzamidoacetate?
The InChIKey is QHGAQWWVRNFOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15(10-17-16(20)13-6-2-1-3-7-13)23-11-12-5-4-8-14(9-12)18(21)22/h1-9H,10-11H2,(H,17,20).
What are the key properties of (3-nitrophenyl)methyl 2-benzamidoacetate?
(3-nitrophenyl)methyl 2-benzamidoacetate has a molecular weight of 314.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-benzamidoacetate is sourced from PubChem (CID 891546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).