3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine

C14H11N5 — CID 59011555

IUPAC3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine
SMILES[C-]#[N+]Cn1c(-c2cccnc2N)nc2ccccc21
InChIInChI=1S/C14H11N5/c1-16-9-19-12-7-3-2-6-11(12)18-14(19)10-5-4-8-17-13(10)15/h2-8H,9H2,(H2,15,17)
InChIKeyAAHASKCTZCBYOF-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.56
Rot. Bonds2

About 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine

3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine (PubChem CID 59011555) has the molecular formula C14H11N5 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine
PubChem CID59011555
Molecular FormulaC14H11N5
Molecular Weight249.28 g/mol
Exact Mass249.10
IUPAC Name3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine
SMILES[C-]#[N+]Cn1c(-c2cccnc2N)nc2ccccc21
InChIInChI=1S/C14H11N5/c1-16-9-19-12-7-3-2-6-11(12)18-14(19)10-5-4-8-17-13(10)15/h2-8H,9H2,(H2,15,17)
InChIKeyAAHASKCTZCBYOF-UHFFFAOYSA-N
XLogP2.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(2-quinolin-8-ylbenzimidazol-1-yl)acetic acid
CID 42634637
[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methanol
CID 171599320
3-(3-methoxyimidazo[4,5-b]pyridin-2-yl)pyridin-2-amine
CID 174278837
3-(2-amino-3-pyridinyl)pyridin-2-amine
CID 1236677
2-(2-chloro-3-pyridinyl)-1-[(3,4-dichlorophenyl)methyl]benzimidazole
CID 4303515
3-[2-(1-ethylbenzimidazol-2-yl)ethyl]pyridin-2-amine
CID 79750873
2-(1-ethylbenzimidazol-2-yl)-N-methylaniline
CID 43142634
carbanide;8-(1-propylbenzimidazol-2-yl)quinoline;trichloroplatinum
CID 58251767
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
2-phenyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 12758390
3-[3-[4-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171069116
dichloroplatinum;8-[1-(3-methylbutyl)benzimidazol-2-yl]quinoline
CID 58251814

Frequently Asked Questions

What is the IUPAC name of 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine (CID 59011555) is 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine is [C-]#[N+]Cn1c(-c2cccnc2N)nc2ccccc21.
What is the InChIKey of 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine?
The InChIKey is AAHASKCTZCBYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5/c1-16-9-19-12-7-3-2-6-11(12)18-14(19)10-5-4-8-17-13(10)15/h2-8H,9H2,(H2,15,17).
What are the key properties of 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine?
3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine has a molecular weight of 249.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(isocyanomethyl)benzimidazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 59011555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).