(4-nitrophenyl)methyl 2-aminobenzoate

C14H12N2O4 — CID 1290714

IUPAC(4-nitrophenyl)methyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c15-13-4-2-1-3-12(13)14(17)20-9-10-5-7-11(8-6-10)16(18)19/h1-8H,9,15H2
InChIKeyHAJJWPQZNBCOTL-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.53
Rot. Bonds4

About (4-nitrophenyl)methyl 2-aminobenzoate

(4-nitrophenyl)methyl 2-aminobenzoate (PubChem CID 1290714) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-aminobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-aminobenzoate
PubChem CID1290714
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(4-nitrophenyl)methyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4/c15-13-4-2-1-3-12(13)14(17)20-9-10-5-7-11(8-6-10)16(18)19/h1-8H,9,15H2
InChIKeyHAJJWPQZNBCOTL-UHFFFAOYSA-N
XLogP2.53
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (4-nitrophenyl)methyl 2-aminobenzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-aminobenzoate (CID 1290714) is (4-nitrophenyl)methyl 2-aminobenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-aminobenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-aminobenzoate is Nc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-aminobenzoate?
The InChIKey is HAJJWPQZNBCOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c15-13-4-2-1-3-12(13)14(17)20-9-10-5-7-11(8-6-10)16(18)19/h1-8H,9,15H2.
What are the key properties of (4-nitrophenyl)methyl 2-aminobenzoate?
(4-nitrophenyl)methyl 2-aminobenzoate has a molecular weight of 272.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-aminobenzoate is sourced from PubChem (CID 1290714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).