N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide

C14H12ClN3O — CID 2800228

IUPACN-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide
SMILESCc1cccc(/C(N)=N/C(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C14H12ClN3O/c1-9-3-2-4-10(7-9)13(16)18-14(19)11-5-6-17-12(15)8-11/h2-8H,1H3,(H2,16,18,19)
InChIKeyQHEHNMYRHHIHIQ-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.59
Rot. Bonds2

About N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide

N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide (PubChem CID 2800228) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide
PubChem CID2800228
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC NameN-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide
SMILESCc1cccc(/C(N)=N/C(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C14H12ClN3O/c1-9-3-2-4-10(7-9)13(16)18-14(19)11-5-6-17-12(15)8-11/h2-8H,1H3,(H2,16,18,19)
InChIKeyQHEHNMYRHHIHIQ-UHFFFAOYSA-N
XLogP2.59
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino(pyridin-4-yl)methylidene]-3-(dimethylamino)benzamide
CID 143910294
N'-hydroxy-3-methylbenzenecarboximidamide
CID 162202893
2-chloro-5-methylpyridine;ethane;3-methylbenzamide
CID 142196503
1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
CID 86621740
ethyl (Z)-3-amino-2-(3-methylphenyl)-3-pyridin-4-ylprop-2-enoate
CID 101426393
N-[amino(pyridin-4-yl)methylidene]-3-methoxy-4-methylbenzamide
CID 143910071
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate
CID 173499572
N'-tert-butyl-3-methylbenzenecarboximidamide
CID 63181411
S-(4-methylphenyl) 2-chloropyridine-4-carbothioate
CID 2800348
butanamide;2-chloropyridine-4-carboxamide
CID 174570819
bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide (CID 2800228) is N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide is Cc1cccc(/C(N)=N/C(=O)c2ccnc(Cl)c2)c1.
What is the InChIKey of N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide?
The InChIKey is QHEHNMYRHHIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-9-3-2-4-10(7-9)13(16)18-14(19)11-5-6-17-12(15)8-11/h2-8H,1H3,(H2,16,18,19).
What are the key properties of N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide?
N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide has a molecular weight of 273.72 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(3-methylphenyl)methylidene]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 2800228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).