4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile

C14H17N3O — CID 174345261

IUPAC4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile
SMILESC/C(=C\C(N)=C(\C)N)c1c(C)cc(C#N)cc1O
InChIInChI=1S/C14H17N3O/c1-8-4-11(7-15)6-13(18)14(8)9(2)5-12(17)10(3)16/h4-6,18H,16-17H2,1-3H3/b9-5+,12-10+
InChIKeyBVMGVGKWTHFOFT-GVZDZPAXSA-N
MW243.31 g/mol
LogP2.12
Rot. Bonds2

About 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile

4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile (PubChem CID 174345261) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile
PubChem CID174345261
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile
SMILESC/C(=C\C(N)=C(\C)N)c1c(C)cc(C#N)cc1O
InChIInChI=1S/C14H17N3O/c1-8-4-11(7-15)6-13(18)14(8)9(2)5-12(17)10(3)16/h4-6,18H,16-17H2,1-3H3/b9-5+,12-10+
InChIKeyBVMGVGKWTHFOFT-GVZDZPAXSA-N
XLogP2.12
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
CID 138971586
2-amino-5-cyano-3-methylbenzamide
CID 25156711
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
CID 53496781
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
3-(1-aminoethenyl)-5-methylbenzonitrile
CID 59686855
5-[(E)-3-amino-1-iminobut-2-en-2-yl]oxybenzene-1,3-dicarbonitrile
CID 142872958
4-hydrazinyl-3,5-dimethylbenzonitrile;hydrochloride
CID 67376397

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile?
The IUPAC name of 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile (CID 174345261) is 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile.
What is the SMILES notation for 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile?
The canonical SMILES for 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile is C/C(=C\C(N)=C(\C)N)c1c(C)cc(C#N)cc1O.
What is the InChIKey of 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile?
The InChIKey is BVMGVGKWTHFOFT-GVZDZPAXSA-N. The full InChI is InChI=1S/C14H17N3O/c1-8-4-11(7-15)6-13(18)14(8)9(2)5-12(17)10(3)16/h4-6,18H,16-17H2,1-3H3/b9-5+,12-10+.
What are the key properties of 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile?
4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-4,5-diaminohexa-2,4-dien-2-yl]-3-hydroxy-5-methylbenzonitrile is sourced from PubChem (CID 174345261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).