2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine

C16H26N2O2 — CID 70677412

IUPAC2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.C=C(C#N)C(=O)O
InChIInChI=1S/C12H23N.C4H3NO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2-5)4(6)7/h11-13H,1-10H2;1H2,(H,6,7)
InChIKeyKBUNPAIJSVOOSU-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.39
Rot. Bonds3

About 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine

2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine (PubChem CID 70677412) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine
PubChem CID70677412
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.C=C(C#N)C(=O)O
InChIInChI=1S/C12H23N.C4H3NO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2-5)4(6)7/h11-13H,1-10H2;1H2,(H,6,7)
InChIKeyKBUNPAIJSVOOSU-UHFFFAOYSA-N
XLogP3.39
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexylcyclohexanamine;2-cyclopropylprop-2-enoic acid;nitrous acid
CID 173401529
cyclododecyl 2-cyanoprop-2-enoate
CID 139637208
N-cyclopropylcyclododecanamine
CID 16776852
3-(cyclopentylamino)cyclobutane-1-carboxylic acid
CID 117027696
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
(3R)-3-(cyclohexylamino)piperidine-1-carboxylic acid
CID 68661844
cyclohexylcarbamic acid;hydrate
CID 172719994
N-cyclohexylcyclohexanamine;ethane
CID 67925930
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247
(3R)-3-(cyclopentylamino)piperidine-1-carboxylic acid
CID 69317437
4-(cyclohexylamino)-2-methylidene-4-oxobutanoic acid
CID 121219316
N-cyclohexyl-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 175055430

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine (CID 70677412) is 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine?
The InChIKey is KBUNPAIJSVOOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C4H3NO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2-5)4(6)7/h11-13H,1-10H2;1H2,(H,6,7).
What are the key properties of 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine?
2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 278.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 70677412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).