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

C14H10ClN3O5 — CID 2261752

IUPACmethyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClN3O5/c1-23-14(20)9-4-8(5-11(6-9)18(21)22)13(19)17-12-3-2-10(15)7-16-12/h2-7H,1H3,(H,16,17,19)
InChIKeyLFKZFKBGFSGURD-UHFFFAOYSA-N
MW335.70 g/mol
LogP2.68
Rot. Bonds4

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

methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate (PubChem CID 2261752) has the molecular formula C14H10ClN3O5 and a molecular weight of 335.70 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate
PubChem CID2261752
Molecular FormulaC14H10ClN3O5
Molecular Weight335.70 g/mol
Exact Mass335.03
IUPAC Namemethyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClN3O5/c1-23-14(20)9-4-8(5-11(6-9)18(21)22)13(19)17-12-3-2-10(15)7-16-12/h2-7H,1H3,(H,16,17,19)
InChIKeyLFKZFKBGFSGURD-UHFFFAOYSA-N
XLogP2.68
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 52.68
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'}

Analyze methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate (CID 2261752) is methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(Cl)cn2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is LFKZFKBGFSGURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5/c1-23-14(20)9-4-8(5-11(6-9)18(21)22)13(19)17-12-3-2-10(15)7-16-12/h2-7H,1H3,(H,16,17,19).
What are the key properties of methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 335.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2261752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).