methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate

C15H13N3O5 — CID 798633

IUPACmethyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-9-3-4-13(16-8-9)17-14(19)10-5-11(15(20)23-2)7-12(6-10)18(21)22/h3-8H,1-2H3,(H,16,17,19)
InChIKeyUGPRSBDACGPIRE-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate (PubChem CID 798633) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate
PubChem CID798633
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5/c1-9-3-4-13(16-8-9)17-14(19)10-5-11(15(20)23-2)7-12(6-10)18(21)22/h3-8H,1-2H3,(H,16,17,19)
InChIKeyUGPRSBDACGPIRE-UHFFFAOYSA-N
XLogP2.34
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate (CID 798633) is methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(C)cn2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is UGPRSBDACGPIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-3-4-13(16-8-9)17-14(19)10-5-11(15(20)23-2)7-12(6-10)18(21)22/h3-8H,1-2H3,(H,16,17,19).
What are the key properties of methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 315.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 798633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).