(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone

C19H18BrN3O3 — CID 52706130

IUPAC(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCCc2cc(Br)ccc21
InChIInChI=1S/C19H18BrN3O3/c20-14-4-8-17-12(10-14)2-1-9-22(17)19(24)13-3-7-16(21-15-5-6-15)18(11-13)23(25)26/h3-4,7-8,10-11,15,21H,1-2,5-6,9H2
InChIKeyCHJJMVOGXGVBJW-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.52
Rot. Bonds4

About (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone

(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone (PubChem CID 52706130) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
PubChem CID52706130
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCCc2cc(Br)ccc21
InChIInChI=1S/C19H18BrN3O3/c20-14-4-8-17-12(10-14)2-1-9-22(17)19(24)13-3-7-16(21-15-5-6-15)18(11-13)23(25)26/h3-4,7-8,10-11,15,21H,1-2,5-6,9H2
InChIKeyCHJJMVOGXGVBJW-UHFFFAOYSA-N
XLogP4.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The IUPAC name of (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone (CID 52706130) is (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The canonical SMILES for (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone is O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCCc2cc(Br)ccc21.
What is the InChIKey of (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
The InChIKey is CHJJMVOGXGVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c20-14-4-8-17-12(10-14)2-1-9-22(17)19(24)13-3-7-16(21-15-5-6-15)18(11-13)23(25)26/h3-4,7-8,10-11,15,21H,1-2,5-6,9H2.
What are the key properties of (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone?
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone has a molecular weight of 416.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 52706130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).