methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate

C12H10N4O2 — CID 14245676

IUPACmethyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)8(5-13)6-14-9-2-3-10-11(4-9)16-7-15-10/h2-4,6-7,14H,1H3,(H,15,16)/b8-6+
InChIKeyOPVZEDXHOHZHTB-SOFGYWHQSA-N
MW242.24 g/mol
LogP1.56
Rot. Bonds3

About methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate

methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate (PubChem CID 14245676) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
PubChem CID14245676
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Namemethyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H10N4O2/c1-18-12(17)8(5-13)6-14-9-2-3-10-11(4-9)16-7-15-10/h2-4,6-7,14H,1H3,(H,15,16)/b8-6+
InChIKeyOPVZEDXHOHZHTB-SOFGYWHQSA-N
XLogP1.56
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
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
(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
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate (CID 14245676) is methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/Nc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate?
The InChIKey is OPVZEDXHOHZHTB-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-18-12(17)8(5-13)6-14-9-2-3-10-11(4-9)16-7-15-10/h2-4,6-7,14H,1H3,(H,15,16)/b8-6+.
What are the key properties of methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate?
methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate has a molecular weight of 242.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 14245676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).