methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate

C17H16N2O5 — CID 1279660

IUPACmethyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-11-3-5-12(6-4-11)10-18-16(20)13-7-14(17(21)24-2)9-15(8-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyOYTJEXJGIKYJJD-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate

methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate (PubChem CID 1279660) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
PubChem CID1279660
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-11-3-5-12(6-4-11)10-18-16(20)13-7-14(17(21)24-2)9-15(8-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyOYTJEXJGIKYJJD-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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

methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 37426793
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 55797250
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
methyl 3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 36889124
methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 9112906
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate (CID 1279660) is methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCc2ccc(C)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is OYTJEXJGIKYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-3-5-12(6-4-11)10-18-16(20)13-7-14(17(21)24-2)9-15(8-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1279660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).