2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide

C14H12ClN3O4 — CID 51316838

IUPAC2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C14H12ClN3O4/c1-22-13-5-2-9(7-16-13)8-17-14(19)11-4-3-10(18(20)21)6-12(11)15/h2-7H,8H2,1H3,(H,17,19)
InChIKeyKHFPXVANNBBFOL-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.58
Rot. Bonds5

About 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide

2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide (PubChem CID 51316838) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
PubChem CID51316838
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Name2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C14H12ClN3O4/c1-22-13-5-2-9(7-16-13)8-17-14(19)11-4-3-10(18(20)21)6-12(11)15/h2-7H,8H2,1H3,(H,17,19)
InChIKeyKHFPXVANNBBFOL-UHFFFAOYSA-N
XLogP2.58
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.58
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

2-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 26515816
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51306207
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
3,4-dichloro-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 51306023
5-amino-2,3-dichloro-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 107185089
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
3,5-dichloro-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 16602233
2,4-difluoro-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 47136619
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
5-chloro-N-[(6-methoxy-3-pyridinyl)methyl]pyrazine-2-carboxamide
CID 113264929

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide (CID 51316838) is 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide is COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide?
The InChIKey is KHFPXVANNBBFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-22-13-5-2-9(7-16-13)8-17-14(19)11-4-3-10(18(20)21)6-12(11)15/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide?
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide has a molecular weight of 321.72 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 51316838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).