6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one

C13H13ClN2O5 — CID 171894817

IUPAC6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]c2ccc(C(O)C(O)CCCl)cc12
InChIInChI=1S/C13H13ClN2O5/c14-4-3-11(17)12(18)7-1-2-9-8(5-7)13(19)10(6-15-9)16(20)21/h1-2,5-6,11-12,17-18H,3-4H2,(H,15,19)
InChIKeyPOTGIZOVSYDZSG-UHFFFAOYSA-N
MW312.71 g/mol
LogP1.46
Rot. Bonds5

About 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one

6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one (PubChem CID 171894817) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
PubChem CID171894817
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]c2ccc(C(O)C(O)CCCl)cc12
InChIInChI=1S/C13H13ClN2O5/c14-4-3-11(17)12(18)7-1-2-9-8(5-7)13(19)10(6-15-9)16(20)21/h1-2,5-6,11-12,17-18H,3-4H2,(H,15,19)
InChIKeyPOTGIZOVSYDZSG-UHFFFAOYSA-N
XLogP1.46
TPSA116.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
CID 171884066
2,3-dihydroxy-3-(3-nitro-4-oxo-1H-quinolin-6-yl)propanamide
CID 171869180
benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
CID 171889442
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
4-chloro-1-(1H-indol-6-yl)butane-1,2-diol
CID 171893972
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
CID 171892798
7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one
CID 164853282
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171891262
6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline
CID 158162895
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one?
The IUPAC name of 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one (CID 171894817) is 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one.
What is the SMILES notation for 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one?
The canonical SMILES for 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one is O=c1c([N+](=O)[O-])c[nH]c2ccc(C(O)C(O)CCCl)cc12.
What is the InChIKey of 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one?
The InChIKey is POTGIZOVSYDZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c14-4-3-11(17)12(18)7-1-2-9-8(5-7)13(19)10(6-15-9)16(20)21/h1-2,5-6,11-12,17-18H,3-4H2,(H,15,19).
What are the key properties of 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one?
6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one has a molecular weight of 312.71 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one is sourced from PubChem (CID 171894817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).