1-(cyanomethyl)-1,3-diazinane-5-carbonitrile

C7H10N4 — CID 163917251

IUPAC1-(cyanomethyl)-1,3-diazinane-5-carbonitrile
SMILESN#CCN1CNCC(C#N)C1
InChIInChI=1S/C7H10N4/c8-1-2-11-5-7(3-9)4-10-6-11/h7,10H,2,4-6H2
InChIKeyCXVSNYMGVVXKKK-UHFFFAOYSA-N
MW150.19 g/mol
LogP-0.49
Rot. Bonds1

About 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile

1-(cyanomethyl)-1,3-diazinane-5-carbonitrile (PubChem CID 163917251) has the molecular formula C7H10N4 and a molecular weight of 150.19 g/mol. Its IUPAC name is 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-1,3-diazinane-5-carbonitrile
PubChem CID163917251
Molecular FormulaC7H10N4
Molecular Weight150.19 g/mol
Exact Mass150.09
IUPAC Name1-(cyanomethyl)-1,3-diazinane-5-carbonitrile
SMILESN#CCN1CNCC(C#N)C1
InChIInChI=1S/C7H10N4/c8-1-2-11-5-7(3-9)4-10-6-11/h7,10H,2,4-6H2
InChIKeyCXVSNYMGVVXKKK-UHFFFAOYSA-N
XLogP-0.49
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-imidazolidin-1-ylacetonitrile
CID 55287724
2-(3-piperazin-1-ylazetidin-1-yl)acetonitrile
CID 66197724
2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile
CID 154926894
2-[4-(azetidin-3-yl)piperazin-1-yl]acetonitrile
CID 66201987
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetonitrile
CID 115278404
1-(2-bromoethyl)azetidine-3-carbonitrile
CID 118627668
2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]acetonitrile
CID 94342020
2-[4-(aminomethyl)piperazin-1-yl]acetonitrile
CID 155330368
2-[4-[3-[1-(cyanomethyl)piperidin-4-yl]propyl]piperidin-1-yl]acetonitrile
CID 58583850
2-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]acetonitrile
CID 131160163
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
CID 112734061
2-(azonan-1-yl)acetonitrile
CID 127001300

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile (CID 163917251) is 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile is N#CCN1CNCC(C#N)C1.
What is the InChIKey of 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile?
The InChIKey is CXVSNYMGVVXKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4/c8-1-2-11-5-7(3-9)4-10-6-11/h7,10H,2,4-6H2.
What are the key properties of 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile?
1-(cyanomethyl)-1,3-diazinane-5-carbonitrile has a molecular weight of 150.19 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 163917251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).