N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide

C14H11ClIN3O3 — CID 78872418

IUPACN-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H11ClIN3O3/c1-18(8-9-2-5-13(15)17-7-9)14(20)11-6-10(19(21)22)3-4-12(11)16/h2-7H,8H2,1H3
InChIKeyQMFDUWLKUFUZQB-UHFFFAOYSA-N
MW431.62 g/mol
LogP3.52
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide

N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide (PubChem CID 78872418) has the molecular formula C14H11ClIN3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
PubChem CID78872418
Molecular FormulaC14H11ClIN3O3
Molecular Weight431.62 g/mol
Exact Mass430.95
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H11ClIN3O3/c1-18(8-9-2-5-13(15)17-7-9)14(20)11-6-10(19(21)22)3-4-12(11)16/h2-7H,8H2,1H3
InChIKeyQMFDUWLKUFUZQB-UHFFFAOYSA-N
XLogP3.52
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 43396643
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
CID 78983279
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]furan-3-carboxamide
CID 106686292
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide (CID 78872418) is N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide is CN(Cc1ccc(Cl)nc1)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
The InChIKey is QMFDUWLKUFUZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClIN3O3/c1-18(8-9-2-5-13(15)17-7-9)14(20)11-6-10(19(21)22)3-4-12(11)16/h2-7H,8H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide?
N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide has a molecular weight of 431.62 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-2-iodo-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 78872418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).