(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid

C14H13N3O2 — CID 55039098

IUPAC(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(CC#N)CC#N)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H13N3O2/c1-11-10-13(17(8-6-15)9-7-16)4-2-12(11)3-5-14(18)19/h2-5,10H,8-9H2,1H3,(H,18,19)/b5-3+
InChIKeyICZLIUQTYJIXQN-HWKANZROSA-N
MW255.28 g/mol
LogP1.95
Rot. Bonds5

About (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid

(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 55039098) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID55039098
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(CC#N)CC#N)ccc1/C=C/C(=O)O
InChIInChI=1S/C14H13N3O2/c1-11-10-13(17(8-6-15)9-7-16)4-2-12(11)3-5-14(18)19/h2-5,10H,8-9H2,1H3,(H,18,19)/b5-3+
InChIKeyICZLIUQTYJIXQN-HWKANZROSA-N
XLogP1.95
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 76936639
(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313046
(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 43364791
3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
CID 76936641
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
CID 103190096
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile
CID 107079200

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid (CID 55039098) is (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid is Cc1cc(N(CC#N)CC#N)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is ICZLIUQTYJIXQN-HWKANZROSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-11-10-13(17(8-6-15)9-7-16)4-2-12(11)3-5-14(18)19/h2-5,10H,8-9H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 255.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 55039098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).