N-benzyl-6-chloro-4-isocyanatopyridin-2-amine

C13H10ClN3O — CID 58636602

IUPACN-benzyl-6-chloro-4-isocyanatopyridin-2-amine
SMILESO=C=Nc1cc(Cl)nc(NCc2ccccc2)c1
InChIInChI=1S/C13H10ClN3O/c14-12-6-11(16-9-18)7-13(17-12)15-8-10-4-2-1-3-5-10/h1-7H,8H2,(H,15,17)
InChIKeyKDHIICUWNOIWAE-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.31
Rot. Bonds4

About N-benzyl-6-chloro-4-isocyanatopyridin-2-amine

N-benzyl-6-chloro-4-isocyanatopyridin-2-amine (PubChem CID 58636602) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is N-benzyl-6-chloro-4-isocyanatopyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-6-chloro-4-isocyanatopyridin-2-amine
PubChem CID58636602
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC NameN-benzyl-6-chloro-4-isocyanatopyridin-2-amine
SMILESO=C=Nc1cc(Cl)nc(NCc2ccccc2)c1
InChIInChI=1S/C13H10ClN3O/c14-12-6-11(16-9-18)7-13(17-12)15-8-10-4-2-1-3-5-10/h1-7H,8H2,(H,15,17)
InChIKeyKDHIICUWNOIWAE-UHFFFAOYSA-N
XLogP3.31
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
N-benzyl-6-chloro-2-hydrazinylpyrimidin-4-amine
CID 77230922
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
N-benzyl-4-chloroquinolin-2-amine
CID 146441058
N-benzyl-6-chloro-2-cyclohexylpyrimidin-4-amine
CID 82463214
methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
CID 87563470
2-chloro-6-[(4-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 83074582
2-chloro-6-[(4-cyanophenyl)methylamino]pyridine-4-carboxylic acid
CID 62268789
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-4-isocyanatopyridin-2-amine?
The IUPAC name of N-benzyl-6-chloro-4-isocyanatopyridin-2-amine (CID 58636602) is N-benzyl-6-chloro-4-isocyanatopyridin-2-amine.
What is the SMILES notation for N-benzyl-6-chloro-4-isocyanatopyridin-2-amine?
The canonical SMILES for N-benzyl-6-chloro-4-isocyanatopyridin-2-amine is O=C=Nc1cc(Cl)nc(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-6-chloro-4-isocyanatopyridin-2-amine?
The InChIKey is KDHIICUWNOIWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-12-6-11(16-9-18)7-13(17-12)15-8-10-4-2-1-3-5-10/h1-7H,8H2,(H,15,17).
What are the key properties of N-benzyl-6-chloro-4-isocyanatopyridin-2-amine?
N-benzyl-6-chloro-4-isocyanatopyridin-2-amine has a molecular weight of 259.70 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-4-isocyanatopyridin-2-amine is sourced from PubChem (CID 58636602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).