4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride

C15H17ClN4O4 — CID 119417546

IUPAC4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C(c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12)N1CCCNCC1
InChIInChI=1S/C15H16N4O4.ClH/c20-14-9-12(15(21)18-6-1-4-16-5-7-18)11-8-10(19(22)23)2-3-13(11)17-14;/h2-3,8-9,16H,1,4-7H2,(H,17,20);1H
InChIKeyYEMMIFBMCAPZTD-UHFFFAOYSA-N
MW352.78 g/mol
LogP1.29
Rot. Bonds2

About 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride

4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride (PubChem CID 119417546) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride
PubChem CID119417546
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C(c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12)N1CCCNCC1
InChIInChI=1S/C15H16N4O4.ClH/c20-14-9-12(15(21)18-6-1-4-16-5-7-18)11-8-10(19(22)23)2-3-13(11)17-14;/h2-3,8-9,16H,1,4-7H2,(H,17,20);1H
InChIKeyYEMMIFBMCAPZTD-UHFFFAOYSA-N
XLogP1.29
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 51.29
H-Bond Donors ≤ 52
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

4-[3-(methylamino)piperidine-1-carbonyl]-6-nitro-1H-quinolin-2-one;hydrochloride
CID 119492199
4-(1,4-diazepane-1-carbonyl)-7-fluoro-1H-quinolin-2-one;hydrochloride
CID 119415623
(2R)-1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371445
2-fluoro-N-[1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]benzamide
CID 86937433
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-quinolin-2-one
CID 71900043
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
2-[cyclopropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119203411

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride (CID 119417546) is 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride is Cl.O=C(c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12)N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride?
The InChIKey is YEMMIFBMCAPZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4.ClH/c20-14-9-12(15(21)18-6-1-4-16-5-7-18)11-8-10(19(22)23)2-3-13(11)17-14;/h2-3,8-9,16H,1,4-7H2,(H,17,20);1H.
What are the key properties of 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride?
4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride has a molecular weight of 352.78 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepane-1-carbonyl)-6-nitro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 119417546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).