N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide

C17H17N3O3 — CID 110354585

IUPACN-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H17N3O3/c21-17(18-12-13-5-2-1-3-6-13)19-10-4-7-14-8-9-15(20(22)23)11-16(14)19/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,21)
InChIKeyQOIKAGRSMLQXCB-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.26
Rot. Bonds3

About N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide

N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 110354585) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID110354585
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H17N3O3/c21-17(18-12-13-5-2-1-3-6-13)19-10-4-7-14-8-9-15(20(22)23)11-16(14)19/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,21)
InChIKeyQOIKAGRSMLQXCB-UHFFFAOYSA-N
XLogP3.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 74650206
N-benzyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 154782506
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-nitrobenzamide
CID 16835048
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
N-(benzylcarbamoyl)-2-(5-nitro-2,3-dihydroindol-1-yl)acetamide
CID 18125568
furan-2-yl-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110287360

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide (CID 110354585) is N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide is O=C(NCc1ccccc1)N1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is QOIKAGRSMLQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17(18-12-13-5-2-1-3-6-13)19-10-4-7-14-8-9-15(20(22)23)11-16(14)19/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,18,21).
What are the key properties of N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide?
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 110354585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).