methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate

C12H11N3O3 — CID 26160657

IUPACmethyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1cccc(C(N)=O)c1
InChIInChI=1S/C12H11N3O3/c1-18-12(17)9(6-13)7-15-10-4-2-3-8(5-10)11(14)16/h2-5,7,15H,1H3,(H2,14,16)/b9-7-
InChIKeyOCFABTIEZYFMFR-CLFYSBASSA-N
MW245.24 g/mol
LogP0.78
Rot. Bonds4

About methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate

methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate (PubChem CID 26160657) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
PubChem CID26160657
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1cccc(C(N)=O)c1
InChIInChI=1S/C12H11N3O3/c1-18-12(17)9(6-13)7-15-10-4-2-3-8(5-10)11(14)16/h2-5,7,15H,1H3,(H2,14,16)/b9-7-
InChIKeyOCFABTIEZYFMFR-CLFYSBASSA-N
XLogP0.78
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
CID 17222770
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate
CID 28637659
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate (CID 26160657) is methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\Nc1cccc(C(N)=O)c1.
What is the InChIKey of methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate?
The InChIKey is OCFABTIEZYFMFR-CLFYSBASSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-12(17)9(6-13)7-15-10-4-2-3-8(5-10)11(14)16/h2-5,7,15H,1H3,(H2,14,16)/b9-7-.
What are the key properties of methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate?
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate has a molecular weight of 245.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 26160657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).