2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C19H18ClN3O4 — CID 16942956

IUPAC2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1
InChIInChI=1S/C19H18ClN3O4/c1-2-18(24)22-8-7-12-3-4-14(9-13(12)11-22)21-19(25)16-10-15(23(26)27)5-6-17(16)20/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,25)
InChIKeyRCKZLTQDUBLNAW-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.80
Rot. Bonds4

About 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16942956) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16942956
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1
InChIInChI=1S/C19H18ClN3O4/c1-2-18(24)22-8-7-12-3-4-14(9-13(12)11-22)21-19(25)16-10-15(23(26)27)5-6-17(16)20/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,25)
InChIKeyRCKZLTQDUBLNAW-UHFFFAOYSA-N
XLogP3.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.80
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-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821
2,5-dichloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942977
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16942820
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942958
3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16943007
2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
CID 86818262
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16942956) is 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1.
What is the InChIKey of 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is RCKZLTQDUBLNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-2-18(24)22-8-7-12-3-4-14(9-13(12)11-22)21-19(25)16-10-15(23(26)27)5-6-17(16)20/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,25).
What are the key properties of 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 387.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16942956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).