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

C14H12ClN3O3 — CID 79832472

IUPAC3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
SMILESCc1cccnc1CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O3/c1-9-4-3-7-16-12(9)8-17-14(19)10-5-2-6-11(15)13(10)18(20)21/h2-7H,8H2,1H3,(H,17,19)
InChIKeyPGBGRIHUVMBRQW-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.88
Rot. Bonds4

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

3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide (PubChem CID 79832472) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
PubChem CID79832472
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
SMILESCc1cccnc1CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN3O3/c1-9-4-3-7-16-12(9)8-17-14(19)10-5-2-6-11(15)13(10)18(20)21/h2-7H,8H2,1H3,(H,17,19)
InChIKeyPGBGRIHUVMBRQW-UHFFFAOYSA-N
XLogP2.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyridine-3-carboxamide
CID 63306526
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyridine-4-carboxamide
CID 66482597
3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 104600434
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
CID 79831298
3-chloro-2-nitro-N-pyrimidin-2-ylbenzamide
CID 79829756
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
3-chloro-2-nitro-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 79833326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide (CID 79832472) is 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide is Cc1cccnc1CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide?
The InChIKey is PGBGRIHUVMBRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-9-4-3-7-16-12(9)8-17-14(19)10-5-2-6-11(15)13(10)18(20)21/h2-7H,8H2,1H3,(H,17,19).
What are the key properties of 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide?
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide has a molecular weight of 305.72 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 79832472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).