methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate

C12H8N2O4 — CID 170470091

IUPACmethyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H8N2O4/c1-18-12(15)4-2-3-9-5-6-11(14(16)17)7-10(9)8-13/h5-7H,4H2,1H3
InChIKeyHNHOKIMLIIBHLW-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.38
Rot. Bonds2

About methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate

methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate (PubChem CID 170470091) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
PubChem CID170470091
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Namemethyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H8N2O4/c1-18-12(15)4-2-3-9-5-6-11(14(16)17)7-10(9)8-13/h5-7H,4H2,1H3
InChIKeyHNHOKIMLIIBHLW-UHFFFAOYSA-N
XLogP1.38
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
CID 170470353
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
CID 169485541
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate (CID 170470091) is methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate is COC(=O)CC#Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate?
The InChIKey is HNHOKIMLIIBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c1-18-12(15)4-2-3-9-5-6-11(14(16)17)7-10(9)8-13/h5-7H,4H2,1H3.
What are the key properties of methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate?
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate has a molecular weight of 244.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170470091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).