(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide

C14H14N2O2 — CID 115764671

IUPAC(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NC2(CO)CC2)c1
InChIInChI=1S/C14H14N2O2/c15-9-12-3-1-2-11(8-12)4-5-13(18)16-14(10-17)6-7-14/h1-5,8,17H,6-7,10H2,(H,16,18)/b5-4+
InChIKeyMANWKOQISWCZIM-SNAWJCMRSA-N
MW242.28 g/mol
LogP1.21
Rot. Bonds4

About (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide (PubChem CID 115764671) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
PubChem CID115764671
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
SMILESN#Cc1cccc(/C=C/C(=O)NC2(CO)CC2)c1
InChIInChI=1S/C14H14N2O2/c15-9-12-3-1-2-11(8-12)4-5-13(18)16-14(10-17)6-7-14/h1-5,8,17H,6-7,10H2,(H,16,18)/b5-4+
InChIKeyMANWKOQISWCZIM-SNAWJCMRSA-N
XLogP1.21
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
3-(3-chlorophenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 76945718
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 104630400
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43465441
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide (CID 115764671) is (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide is N#Cc1cccc(/C=C/C(=O)NC2(CO)CC2)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?
The InChIKey is MANWKOQISWCZIM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-9-12-3-1-2-11(8-12)4-5-13(18)16-14(10-17)6-7-14/h1-5,8,17H,6-7,10H2,(H,16,18)/b5-4+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide has a molecular weight of 242.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide is sourced from PubChem (CID 115764671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).