methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate

C11H7N3O4 — CID 170470172

IUPACmethyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O4/c1-18-11(15)4-2-3-8-5-10(14(16)17)9(6-12)13-7-8/h5,7H,4H2,1H3
InChIKeyKSSLUIFERSEKHC-UHFFFAOYSA-N
MW245.19 g/mol
LogP0.78
Rot. Bonds2

About methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate

methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate (PubChem CID 170470172) has the molecular formula C11H7N3O4 and a molecular weight of 245.19 g/mol. Its IUPAC name is methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
PubChem CID170470172
Molecular FormulaC11H7N3O4
Molecular Weight245.19 g/mol
Exact Mass245.04
IUPAC Namemethyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O4/c1-18-11(15)4-2-3-8-5-10(14(16)17)9(6-12)13-7-8/h5,7H,4H2,1H3
InChIKeyKSSLUIFERSEKHC-UHFFFAOYSA-N
XLogP0.78
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate?
The IUPAC name of methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate (CID 170470172) is methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate?
The canonical SMILES for methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate is COC(=O)CC#Cc1cnc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate?
The InChIKey is KSSLUIFERSEKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4/c1-18-11(15)4-2-3-8-5-10(14(16)17)9(6-12)13-7-8/h5,7H,4H2,1H3.
What are the key properties of methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate?
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate has a molecular weight of 245.19 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).