methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate

C15H13N5O5 — CID 6210241

IUPACmethyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC)c(Cn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C15H13N5O5/c1-24-13-4-3-10(5-11(7-16)14(21)25-2)6-12(13)8-19-9-17-15(18-19)20(22)23/h3-6,9H,8H2,1-2H3/b11-5+
InChIKeyPCNZNZJIMYWUGW-VZUCSPMQSA-N
MW343.30 g/mol
LogP1.32
Rot. Bonds6

About methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate (PubChem CID 6210241) has the molecular formula C15H13N5O5 and a molecular weight of 343.30 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate
PubChem CID6210241
Molecular FormulaC15H13N5O5
Molecular Weight343.30 g/mol
Exact Mass343.09
IUPAC Namemethyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1ccc(OC)c(Cn2cnc([N+](=O)[O-])n2)c1
InChIInChI=1S/C15H13N5O5/c1-24-13-4-3-10(5-11(7-16)14(21)25-2)6-12(13)8-19-9-17-15(18-19)20(22)23/h3-6,9H,8H2,1-2H3/b11-5+
InChIKeyPCNZNZJIMYWUGW-VZUCSPMQSA-N
XLogP1.32
TPSA133.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
CID 4198817
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
methyl (E)-3-[4-[2-(3-bromophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 35770710
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277537

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate (CID 6210241) is methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1ccc(OC)c(Cn2cnc([N+](=O)[O-])n2)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is PCNZNZJIMYWUGW-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H13N5O5/c1-24-13-4-3-10(5-11(7-16)14(21)25-2)6-12(13)8-19-9-17-15(18-19)20(22)23/h3-6,9H,8H2,1-2H3/b11-5+.
What are the key properties of methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 343.30 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 6210241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).