methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate

C21H17N3O5 — CID 1202371

IUPACmethyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c1-29-21(26)17-11-16(12-18(13-17)24(27)28)20(25)23(19-9-5-6-10-22-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyDLCUDTCWMMQWSH-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 1202371) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID1202371
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Namemethyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c1-29-21(26)17-11-16(12-18(13-17)24(27)28)20(25)23(19-9-5-6-10-22-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyDLCUDTCWMMQWSH-UHFFFAOYSA-N
XLogP3.62
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate (CID 1202371) is methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is DLCUDTCWMMQWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-29-21(26)17-11-16(12-18(13-17)24(27)28)20(25)23(19-9-5-6-10-22-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 391.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(pyridin-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1202371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).