methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate

C17H16N2O5 — CID 869200

IUPACmethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-10-4-5-15(11(2)6-10)18-16(20)12-7-13(17(21)24-3)9-14(8-12)19(22)23/h4-9H,1-3H3,(H,18,20)
InChIKeyLWKFZLKQRNRJDN-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 869200) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID869200
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-10-4-5-15(11(2)6-10)18-16(20)12-7-13(17(21)24-3)9-14(8-12)19(22)23/h4-9H,1-3H3,(H,18,20)
InChIKeyLWKFZLKQRNRJDN-UHFFFAOYSA-N
XLogP3.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.25
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 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate (CID 869200) is methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is LWKFZLKQRNRJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10-4-5-15(11(2)6-10)18-16(20)12-7-13(17(21)24-3)9-14(8-12)19(22)23/h4-9H,1-3H3,(H,18,20).
What are the key properties of methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 869200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).