N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide

C15H17N3O6 — CID 171884066

IUPACN-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C15H17N3O6/c1-8(19)16-5-4-13(20)14(21)9-2-3-11-10(6-9)15(22)12(7-17-11)18(23)24/h2-3,6-7,13-14,20-21H,4-5H2,1H3,(H,16,19)(H,17,22)
InChIKeyJODMTMVKYJNRIW-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.36
Rot. Bonds6

About N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide

N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide (PubChem CID 171884066) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
PubChem CID171884066
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC NameN-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C15H17N3O6/c1-8(19)16-5-4-13(20)14(21)9-2-3-11-10(6-9)15(22)12(7-17-11)18(23)24/h2-3,6-7,13-14,20-21H,4-5H2,1H3,(H,16,19)(H,17,22)
InChIKeyJODMTMVKYJNRIW-UHFFFAOYSA-N
XLogP0.36
TPSA145.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.36
H-Bond Donors ≤ 54
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'}

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Related Compounds

6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
CID 171894817
benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
CID 171889442
2,3-dihydroxy-3-(3-nitro-4-oxo-1H-quinolin-6-yl)propanamide
CID 171869180
N-[3,4-dihydroxy-4-(1H-indol-5-yl)butyl]acetamide
CID 171883218
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171891262
N-[3,4-dihydroxy-4-(2-methyl-4-oxo-3H-quinazolin-6-yl)butyl]acetamide
CID 171883870
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171885240
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
CID 171890616

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide (CID 171884066) is N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1.
What is the InChIKey of N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide?
The InChIKey is JODMTMVKYJNRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-8(19)16-5-4-13(20)14(21)9-2-3-11-10(6-9)15(22)12(7-17-11)18(23)24/h2-3,6-7,13-14,20-21H,4-5H2,1H3,(H,16,19)(H,17,22).
What are the key properties of N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide?
N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide has a molecular weight of 335.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide is sourced from PubChem (CID 171884066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).