(3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate

C17H16N2O5 — CID 891303

IUPAC(3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCc2cccc([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C17H16N2O5/c1-11-6-7-14(9-16(11)18-12(2)20)17(21)24-10-13-4-3-5-15(8-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyRMBCPCFPCGRVAK-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.22
Rot. Bonds5

About (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate

(3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate (PubChem CID 891303) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate
PubChem CID891303
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate
SMILESCC(=O)Nc1cc(C(=O)OCc2cccc([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C17H16N2O5/c1-11-6-7-14(9-16(11)18-12(2)20)17(21)24-10-13-4-3-5-15(8-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyRMBCPCFPCGRVAK-UHFFFAOYSA-N
XLogP3.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.22
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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Related Compounds

Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
Methyl 3-(propionylamino)benzoate
CID 730634
[4-(Phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
Methyl 3-benzamidobenzoate
CID 730618
Methyl 3-[(2,2-dimethylpropanoyl)amino]benzoate
CID 2806328
Dimethyl 2-acetamidoterephthalate
CID 228014
Methyl 4-methyl-3-nitrobenzoate
CID 81816
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 711394
Ethyl {4-[(3-nitrobenzoyl)amino]phenyl}acetate
CID 973393
3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic Acid
CID 1319334
Propyl 4-[(2-nitrobenzoyl)amino]benzoate
CID 2164898

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate (CID 891303) is (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate is CC(=O)Nc1cc(C(=O)OCc2cccc([N+](=O)[O-])c2)ccc1C.
What is the InChIKey of (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate?
The InChIKey is RMBCPCFPCGRVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-6-7-14(9-16(11)18-12(2)20)17(21)24-10-13-4-3-5-15(8-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate?
(3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-acetamido-4-methylbenzoate is sourced from PubChem (CID 891303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).