2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid

C14H13N3O4 — CID 60840026

IUPAC2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid
SMILESO=C(O)CN(c1ccc2ncccc2c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H13N3O4/c18-13(19)8-16(9-3-4-9)12-6-5-11-10(2-1-7-15-11)14(12)17(20)21/h1-2,5-7,9H,3-4,8H2,(H,18,19)
InChIKeyNXBDNDKGUAKNPW-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.20
Rot. Bonds5

About 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid

2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid (PubChem CID 60840026) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid
PubChem CID60840026
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid
SMILESO=C(O)CN(c1ccc2ncccc2c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H13N3O4/c18-13(19)8-16(9-3-4-9)12-6-5-11-10(2-1-7-15-11)14(12)17(20)21/h1-2,5-7,9H,3-4,8H2,(H,18,19)
InChIKeyNXBDNDKGUAKNPW-UHFFFAOYSA-N
XLogP2.20
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.20
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'}

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Related Compounds

2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 43809826
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
5-nitroquinolin-6-ol
CID 3997706
4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
CID 115658317
3-[(5-nitroquinolin-6-yl)-propan-2-ylamino]propan-1-ol
CID 61146074
5,6-dinitroquinoline
CID 119087514
N-(2-methylcyclohexyl)-5-nitroquinolin-6-amine
CID 43803919
2-[cyclopropyl(pyridin-2-yl)amino]acetic acid
CID 82372467
6-iodo-5-nitroquinoline
CID 119093453
2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid
CID 83843151
3-[(4-cyano-3-nitro-2-pyridinyl)-cyclopropylamino]propanoic acid
CID 82814275
[1-[(5-nitroquinolin-6-yl)amino]cyclopropyl]methanol
CID 115868727

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid (CID 60840026) is 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid is O=C(O)CN(c1ccc2ncccc2c1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid?
The InChIKey is NXBDNDKGUAKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-13(19)8-16(9-3-4-9)12-6-5-11-10(2-1-7-15-11)14(12)17(20)21/h1-2,5-7,9H,3-4,8H2,(H,18,19).
What are the key properties of 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid?
2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid has a molecular weight of 287.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid is sourced from PubChem (CID 60840026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).