2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile

C11H7N5 — CID 14245677

IUPAC2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H7N5/c12-4-8(5-13)6-14-9-1-2-10-11(3-9)16-7-15-10/h1-3,6-7,14H,(H,15,16)
InChIKeyBPLZUIHRDHMQMW-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.91
Rot. Bonds2

About 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile

2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile (PubChem CID 14245677) has the molecular formula C11H7N5 and a molecular weight of 209.21 g/mol. Its IUPAC name is 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
PubChem CID14245677
Molecular FormulaC11H7N5
Molecular Weight209.21 g/mol
Exact Mass209.07
IUPAC Name2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H7N5/c12-4-8(5-13)6-14-9-1-2-10-11(3-9)16-7-15-10/h1-3,6-7,14H,(H,15,16)
InChIKeyBPLZUIHRDHMQMW-UHFFFAOYSA-N
XLogP1.91
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
N-(3H-benzimidazol-5-yl)-2-cyano-2-methylpropanamide
CID 115174966
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
N-(3H-benzimidazol-5-yl)prop-2-enamide
CID 4318258

Frequently Asked Questions

What is the IUPAC name of 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile (CID 14245677) is 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile?
The InChIKey is BPLZUIHRDHMQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5/c12-4-8(5-13)6-14-9-1-2-10-11(3-9)16-7-15-10/h1-3,6-7,14H,(H,15,16).
What are the key properties of 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile?
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile has a molecular weight of 209.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 14245677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).