N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide

C23H18ClN3O4 — CID 16835054

IUPACN-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18ClN3O4/c24-17-9-11-20(27(30)31)19(13-17)22(28)25-18-10-8-15-7-4-12-26(21(15)14-18)23(29)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14H,4,7,12H2,(H,25,28)
InChIKeyPQJCNPHRPVOGMI-UHFFFAOYSA-N
MW435.87 g/mol
LogP5.09
Rot. Bonds4

About N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide

N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide (PubChem CID 16835054) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
PubChem CID16835054
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC NameN-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H18ClN3O4/c24-17-9-11-20(27(30)31)19(13-17)22(28)25-18-10-8-15-7-4-12-26(21(15)14-18)23(29)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14H,4,7,12H2,(H,25,28)
InChIKeyPQJCNPHRPVOGMI-UHFFFAOYSA-N
XLogP5.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 55.09
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

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-5-chloro-2-nitrobenzamide
CID 16825795
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-nitrobenzamide
CID 16835048
5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
CID 7517828
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-(4-chlorophenyl)urea
CID 30372487
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
2,5-dichloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835031
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)thiophene-2-carboxamide
CID 27557595
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-1-methyltriazole-4-carboxamide
CID 71806504
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16942820
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobenzamide
CID 27557625

Frequently Asked Questions

What is the IUPAC name of N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide?
The IUPAC name of N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide (CID 16835054) is N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide is O=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide?
The InChIKey is PQJCNPHRPVOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c24-17-9-11-20(27(30)31)19(13-17)22(28)25-18-10-8-15-7-4-12-26(21(15)14-18)23(29)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14H,4,7,12H2,(H,25,28).
What are the key properties of N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide?
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide has a molecular weight of 435.87 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 16835054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).