2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid

C14H13N3O4 — CID 103140526

IUPAC2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
SMILESC=CCC(Nc1ccc([N+](=O)[O-])c2ccncc12)C(=O)O
InChIInChI=1S/C14H13N3O4/c1-2-3-12(14(18)19)16-11-4-5-13(17(20)21)9-6-7-15-8-10(9)11/h2,4-8,12,16H,1,3H2,(H,18,19)
InChIKeyCFAGEBXECJMMRQ-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.58
Rot. Bonds6

About 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid

2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid (PubChem CID 103140526) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
PubChem CID103140526
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
SMILESC=CCC(Nc1ccc([N+](=O)[O-])c2ccncc12)C(=O)O
InChIInChI=1S/C14H13N3O4/c1-2-3-12(14(18)19)16-11-4-5-13(17(20)21)9-6-7-15-8-10(9)11/h2,4-8,12,16H,1,3H2,(H,18,19)
InChIKeyCFAGEBXECJMMRQ-UHFFFAOYSA-N
XLogP2.58
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol
CID 103141941
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
CID 103142168
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid?
The IUPAC name of 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid (CID 103140526) is 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid is C=CCC(Nc1ccc([N+](=O)[O-])c2ccncc12)C(=O)O.
What is the InChIKey of 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid?
The InChIKey is CFAGEBXECJMMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-2-3-12(14(18)19)16-11-4-5-13(17(20)21)9-6-7-15-8-10(9)11/h2,4-8,12,16H,1,3H2,(H,18,19).
What are the key properties of 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid?
2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid is sourced from PubChem (CID 103140526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).