3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H10N6O — CID 169342243

IUPAC3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(CO)c1)c1nn[nH]n1
InChIInChI=1S/C11H10N6O/c12-5-9(11-14-16-17-15-11)6-13-10-3-1-2-8(4-10)7-18/h1-4,6,13,18H,7H2,(H,14,15,16,17)
InChIKeyZDYXGAVHTXDDKB-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.67
Rot. Bonds4

About 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342243) has the molecular formula C11H10N6O and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342243
Molecular FormulaC11H10N6O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cccc(CO)c1)c1nn[nH]n1
InChIInChI=1S/C11H10N6O/c12-5-9(11-14-16-17-15-11)6-13-10-3-1-2-8(4-10)7-18/h1-4,6,13,18H,7H2,(H,14,15,16,17)
InChIKeyZDYXGAVHTXDDKB-UHFFFAOYSA-N
XLogP0.67
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]furan-2-carboxamide
CID 169343785
3-[3-(2-phenoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343189
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169344039
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345998
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342243) is 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cccc(CO)c1)c1nn[nH]n1.
What is the InChIKey of 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZDYXGAVHTXDDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O/c12-5-9(11-14-16-17-15-11)6-13-10-3-1-2-8(4-10)7-18/h1-4,6,13,18H,7H2,(H,14,15,16,17).
What are the key properties of 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 242.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).