(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

C16H13ClN2O3 — CID 711286

IUPAC(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIInChI=1S/C16H13ClN2O3/c17-13-8-7-12(10-15(13)19(21)22)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2
InChIKeyVRUKRPGVZMRSGZ-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.84
Rot. Bonds2

About (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 711286) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID711286
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIInChI=1S/C16H13ClN2O3/c17-13-8-7-12(10-15(13)19(21)22)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2
InChIKeyVRUKRPGVZMRSGZ-UHFFFAOYSA-N
XLogP3.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.84
H-Bond Donors ≤ 50
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

(4-Chloro-3-nitrophenyl)(4-(2-fluorophenyl)piperazin-1-yl)methanone
CID 1334619
1-(2-Chloro-5-nitrobenzoyl)-4-phenylpiperazine
CID 710808
(2-Chloro-5-nitrophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone
CID 1104888
4-Chloro-1-methyl-3-(2-nitro-phenyl)-1H-quinolin-2-one
CID 701941
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
1-(4-Chlorophenyl)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 3498566
1-Benzyl-4-(2-chloro-5-nitrobenzoyl)piperazine
CID 1070122
4-Chloro-3-nitrobenzanilide
CID 96073
N-benzyl-4-chloro-N-ethyl-2-nitrobenzamide
CID 789142
1-(4-Chlorophenyl)-4-(3-nitrobenzoyl)piperazine
CID 844440
1-(3-Chloro-4-methylphenyl)-4-(3-nitrobenzoyl)piperazine
CID 1260039
(4-Chlorophenyl)[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2890932

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 711286) is (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCc2ccccc21.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is VRUKRPGVZMRSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-13-8-7-12(10-15(13)19(21)22)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 316.74 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 711286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).