2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol

C18H14N6O3 — CID 135950267

IUPAC2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol
SMILESO=[N+]([O-])c1cnc2c(c1)/C(=C/c1[nH]c(NCc3ccccc3)nc1O)C=N2
InChIInChI=1S/C18H14N6O3/c25-17-15(22-18(23-17)21-8-11-4-2-1-3-5-11)6-12-9-19-16-14(12)7-13(10-20-16)24(26)27/h1-7,9-10,25H,8H2,(H2,21,22,23)/b12-6+
InChIKeyPAITUFFGJRMLCN-WUXMJOGZSA-N
MW362.35 g/mol
LogP3.29
Rot. Bonds5

About 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol

2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol (PubChem CID 135950267) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol.

Molecular Properties

Compound Name2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol
PubChem CID135950267
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol
SMILESO=[N+]([O-])c1cnc2c(c1)/C(=C/c1[nH]c(NCc3ccccc3)nc1O)C=N2
InChIInChI=1S/C18H14N6O3/c25-17-15(22-18(23-17)21-8-11-4-2-1-3-5-11)6-12-9-19-16-14(12)7-13(10-20-16)24(26)27/h1-7,9-10,25H,8H2,(H2,21,22,23)/b12-6+
InChIKeyPAITUFFGJRMLCN-WUXMJOGZSA-N
XLogP3.29
TPSA129.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;hydrochloride
CID 135950283
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792
N-benzyl-7-nitroquinolin-4-amine
CID 10084998
5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol
CID 136500307
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
CID 11392492
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-benzyl-3-chloro-5-nitroaniline
CID 125116180
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
CID 91678997

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol?
The IUPAC name of 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol (CID 135950267) is 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol.
What is the SMILES notation for 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol?
The canonical SMILES for 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol is O=[N+]([O-])c1cnc2c(c1)/C(=C/c1[nH]c(NCc3ccccc3)nc1O)C=N2.
What is the InChIKey of 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol?
The InChIKey is PAITUFFGJRMLCN-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14N6O3/c25-17-15(22-18(23-17)21-8-11-4-2-1-3-5-11)6-12-9-19-16-14(12)7-13(10-20-16)24(26)27/h1-7,9-10,25H,8H2,(H2,21,22,23)/b12-6+.
What are the key properties of 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol?
2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol has a molecular weight of 362.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-[(Z)-(5-nitropyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-imidazol-4-ol is sourced from PubChem (CID 135950267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).