2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile

C9H9N3 — CID 130661072

IUPAC2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile
SMILESC#CC(CC)NC=C(C#N)C#N
InChIInChI=1S/C9H9N3/c1-3-9(4-2)12-7-8(5-10)6-11/h1,7,9,12H,4H2,2H3
InChIKeyWJJBDJAKLXYPMQ-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.92
Rot. Bonds3

About 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile

2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile (PubChem CID 130661072) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile
PubChem CID130661072
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile
SMILESC#CC(CC)NC=C(C#N)C#N
InChIInChI=1S/C9H9N3/c1-3-9(4-2)12-7-8(5-10)6-11/h1,7,9,12H,4H2,2H3
InChIKeyWJJBDJAKLXYPMQ-UHFFFAOYSA-N
XLogP0.92
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2,2-dicyanoethenylamino)propanedioate
CID 46506557
methyl (E)-3-(pent-1-yn-3-ylamino)prop-2-enoate
CID 106231813
2-[(ethoxyamino)methylidene]propanedinitrile
CID 119098296
N-tert-butylpent-1-yn-3-amine
CID 130264656
N-(1-cyanopropyl)formamide
CID 19979685
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile
CID 106229423
N-butylpent-1-yn-3-amine
CID 57076598
2-(methylamino)-N-pent-1-yn-3-ylacetamide
CID 106230235
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
CID 54099191
3-ethoxy-N-pent-1-yn-3-ylpropanamide
CID 103579230
4-(pent-1-yn-3-ylamino)pyridine-2-carbonitrile
CID 106230805

Frequently Asked Questions

What is the IUPAC name of 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile (CID 130661072) is 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile is C#CC(CC)NC=C(C#N)C#N.
What is the InChIKey of 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile?
The InChIKey is WJJBDJAKLXYPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-3-9(4-2)12-7-8(5-10)6-11/h1,7,9,12H,4H2,2H3.
What are the key properties of 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile?
2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile has a molecular weight of 159.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pent-1-yn-3-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 130661072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).