(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid

C13H9N3O3 — CID 176531361

IUPAC(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid
SMILESN=C=C(C(=O)/C=C/C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H9N3O3/c14-7-8(11(17)5-6-12(18)19)13-15-9-3-1-2-4-10(9)16-13/h1-6,14H,(H,15,16)(H,18,19)/b6-5+
InChIKeyZMTCIQUINJKSBR-AATRIKPKSA-N
MW255.23 g/mol
LogP1.40
Rot. Bonds4

About (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid

(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid (PubChem CID 176531361) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid
PubChem CID176531361
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid
SMILESN=C=C(C(=O)/C=C/C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H9N3O3/c14-7-8(11(17)5-6-12(18)19)13-15-9-3-1-2-4-10(9)16-13/h1-6,14H,(H,15,16)(H,18,19)/b6-5+
InChIKeyZMTCIQUINJKSBR-AATRIKPKSA-N
XLogP1.40
TPSA106.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
3-(1H-benzimidazol-2-yl)prop-2-enoic acid
CID 4702151
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890
3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
CID 163227911
2-(1H-benzimidazol-2-yl)-2-sulfanylideneacetaldehyde
CID 173032352
2-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-1H-benzimidazole
CID 129191132

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid (CID 176531361) is (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid is N=C=C(C(=O)/C=C/C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid?
The InChIKey is ZMTCIQUINJKSBR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-7-8(11(17)5-6-12(18)19)13-15-9-3-1-2-4-10(9)16-13/h1-6,14H,(H,15,16)(H,18,19)/b6-5+.
What are the key properties of (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid?
(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid has a molecular weight of 255.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 176531361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).