N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide

C12H14N2O — CID 100693699

IUPACN-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide
SMILESC#CCCCCC(=O)N(CC#C)CC#N
InChIInChI=1S/C12H14N2O/c1-3-5-6-7-8-12(15)14(10-4-2)11-9-13/h1-2H,5-8,10-11H2
InChIKeyOOTQLWWSRPTFHM-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.17
Rot. Bonds6

About N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide

N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide (PubChem CID 100693699) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide
PubChem CID100693699
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide
SMILESC#CCCCCC(=O)N(CC#C)CC#N
InChIInChI=1S/C12H14N2O/c1-3-5-6-7-8-12(15)14(10-4-2)11-9-13/h1-2H,5-8,10-11H2
InChIKeyOOTQLWWSRPTFHM-UHFFFAOYSA-N
XLogP1.17
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-3-cyclohexyl-N-prop-2-ynylpropanamide
CID 114208844
5-[bis(prop-2-ynyl)amino]-5-oxopentanoic acid
CID 20583727
N-(cyanomethyl)-N-prop-2-ynyl-3-thiophen-3-ylpropanamide
CID 100693684
undec-10-ynoyl chloride
CID 15389915
N-(2-hydroxyethyl)-N-(2-methoxyethyl)hept-6-ynamide
CID 103915679
methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
CID 103908144
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
CID 52832509
heptadec-16-ynoic acid
CID 5312626
tetradec-13-ynamide
CID 19767571
2-chloro-N,N-bis(prop-2-ynyl)acetamide
CID 55303695
N-(cyanomethyl)-N-methylsulfanylpent-4-ynamide
CID 169238154

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide?
The IUPAC name of N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide (CID 100693699) is N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide.
What is the SMILES notation for N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide?
The canonical SMILES for N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide is C#CCCCCC(=O)N(CC#C)CC#N.
What is the InChIKey of N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide?
The InChIKey is OOTQLWWSRPTFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-6-7-8-12(15)14(10-4-2)11-9-13/h1-2H,5-8,10-11H2.
What are the key properties of N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide?
N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide has a molecular weight of 202.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-prop-2-ynylhept-6-ynamide is sourced from PubChem (CID 100693699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).