methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate

C19H15N3O5 — CID 135480815

IUPACmethyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate
SMILESCOC(=O)C(=C(O)C=Cc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O5/c1-27-19(24)17(18-20-13-7-3-4-8-14(13)21-18)16(23)11-10-12-6-2-5-9-15(12)22(25)26/h2-11,23H,1H3,(H,20,21)
InChIKeyGOBGJKGZRDBZMD-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate

methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate (PubChem CID 135480815) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate
PubChem CID135480815
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Namemethyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate
SMILESCOC(=O)C(=C(O)C=Cc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O5/c1-27-19(24)17(18-20-13-7-3-4-8-14(13)21-18)16(23)11-10-12-6-2-5-9-15(12)22(25)26/h2-11,23H,1H3,(H,20,21)
InChIKeyGOBGJKGZRDBZMD-UHFFFAOYSA-N
XLogP3.63
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 137287568
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(2-nitrophenyl)penta-2,4-dienenitrile
CID 6362729
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-1-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 6167552
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
CID 136577543

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate (CID 135480815) is methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate is COC(=O)C(=C(O)C=Cc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1.
What is the InChIKey of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate?
The InChIKey is GOBGJKGZRDBZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-27-19(24)17(18-20-13-7-3-4-8-14(13)21-18)16(23)11-10-12-6-2-5-9-15(12)22(25)26/h2-11,23H,1H3,(H,20,21).
What are the key properties of methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate?
methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate has a molecular weight of 365.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-5-(2-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 135480815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).