2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid

C14H11N3O4 — CID 79272324

IUPAC2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H11N3O4/c1-2-8-16(9-13(18)19)12-6-5-11(17(20)21)10-4-3-7-15-14(10)12/h1,3-7H,8-9H2,(H,18,19)
InChIKeyGBDNMDMYEUFZAO-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.67
Rot. Bonds5

About 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid

2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79272324) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
PubChem CID79272324
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H11N3O4/c1-2-8-16(9-13(18)19)12-6-5-11(17(20)21)10-4-3-7-15-14(10)12/h1,3-7H,8-9H2,(H,18,19)
InChIKeyGBDNMDMYEUFZAO-UHFFFAOYSA-N
XLogP1.67
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
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

2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
N-methyl-N-(2-methylprop-2-enyl)-5-nitroquinolin-8-amine
CID 133439131
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
5-nitroquinoline-8-carboxylic acid
CID 15405331
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid (CID 79272324) is 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is GBDNMDMYEUFZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-2-8-16(9-13(18)19)12-6-5-11(17(20)21)10-4-3-7-15-14(10)12/h1,3-7H,8-9H2,(H,18,19).
What are the key properties of 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid?
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 285.26 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).