6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one

C14H13N3O3 — CID 170465298

IUPAC6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
SMILESCNCCC#Cc1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C14H13N3O3/c1-15-7-3-2-4-10-5-6-12-11(8-10)14(18)13(9-16-12)17(19)20/h5-6,8-9,15H,3,7H2,1H3,(H,16,18)
InChIKeyXNOKLWVDYYRQNK-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.40
Rot. Bonds3

About 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one

6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one (PubChem CID 170465298) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one.

Molecular Properties

Compound Name6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
PubChem CID170465298
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
SMILESCNCCC#Cc1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C14H13N3O3/c1-15-7-3-2-4-10-5-6-12-11(8-10)14(18)13(9-16-12)17(19)20/h5-6,8-9,15H,3,7H2,1H3,(H,16,18)
InChIKeyXNOKLWVDYYRQNK-UHFFFAOYSA-N
XLogP1.40
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

6-[4-(methylamino)but-1-ynyl]-3H-1,3-benzothiazol-2-one
CID 170464512
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446
N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
CID 171884066
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
6-(4-chloro-1,2-dihydroxybutyl)-3-nitro-1H-quinolin-4-one
CID 171894817
6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
CID 170464517
2,3-dihydroxy-3-(3-nitro-4-oxo-1H-quinolin-6-yl)propanamide
CID 171869180
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
6-methoxy-3-nitro-7-phenylmethoxy-1H-quinolin-4-one
CID 141107411
7-(2-chloroethoxy)-6-methoxy-3-nitro-1H-quinolin-4-one
CID 164853282

Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one?
The IUPAC name of 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one (CID 170465298) is 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one.
What is the SMILES notation for 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one?
The canonical SMILES for 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one is CNCCC#Cc1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1.
What is the InChIKey of 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one?
The InChIKey is XNOKLWVDYYRQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-15-7-3-2-4-10-5-6-12-11(8-10)14(18)13(9-16-12)17(19)20/h5-6,8-9,15H,3,7H2,1H3,(H,16,18).
What are the key properties of 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one?
6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one has a molecular weight of 271.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one is sourced from PubChem (CID 170465298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).