(4-methylphenyl)methyl 4-amino-3-nitrobenzoate

C15H14N2O4 — CID 7569723

IUPAC(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
SMILESCc1ccc(COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14N2O4/c1-10-2-4-11(5-3-10)9-21-15(18)12-6-7-13(16)14(8-12)17(19)20/h2-8H,9,16H2,1H3
InChIKeyBXQKXTWBHMHKBO-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.84
Rot. Bonds4

About (4-methylphenyl)methyl 4-amino-3-nitrobenzoate

(4-methylphenyl)methyl 4-amino-3-nitrobenzoate (PubChem CID 7569723) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
PubChem CID7569723
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
SMILESCc1ccc(COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14N2O4/c1-10-2-4-11(5-3-10)9-21-15(18)12-6-7-13(16)14(8-12)17(19)20/h2-8H,9,16H2,1H3
InChIKeyBXQKXTWBHMHKBO-UHFFFAOYSA-N
XLogP2.84
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.84
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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Related Compounds

(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
pentyl 4-amino-3-nitrobenzoate
CID 14047496
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-amino-3-nitrobenzoate?
The IUPAC name of (4-methylphenyl)methyl 4-amino-3-nitrobenzoate (CID 7569723) is (4-methylphenyl)methyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-amino-3-nitrobenzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-amino-3-nitrobenzoate is Cc1ccc(COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-amino-3-nitrobenzoate?
The InChIKey is BXQKXTWBHMHKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-2-4-11(5-3-10)9-21-15(18)12-6-7-13(16)14(8-12)17(19)20/h2-8H,9,16H2,1H3.
What are the key properties of (4-methylphenyl)methyl 4-amino-3-nitrobenzoate?
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate has a molecular weight of 286.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7569723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).