2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide

C19H16ClN3O5 — CID 7136772

IUPAC2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide
SMILESCOc1ccc2cc(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(=O)[nH]c2c1
InChIInChI=1S/C19H16ClN3O5/c1-28-14-4-2-11-8-12(18(24)22-17(11)10-14)6-7-21-19(25)15-9-13(23(26)27)3-5-16(15)20/h2-5,8-10H,6-7H2,1H3,(H,21,25)(H,22,24)
InChIKeyAQIKCKYAJMPRCC-UHFFFAOYSA-N
MW401.81 g/mol
LogP3.07
Rot. Bonds6

About 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide

2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide (PubChem CID 7136772) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide
PubChem CID7136772
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide
SMILESCOc1ccc2cc(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(=O)[nH]c2c1
InChIInChI=1S/C19H16ClN3O5/c1-28-14-4-2-11-8-12(18(24)22-17(11)10-14)6-7-21-19(25)15-9-13(23(26)27)3-5-16(15)20/h2-5,8-10H,6-7H2,1H3,(H,21,25)(H,22,24)
InChIKeyAQIKCKYAJMPRCC-UHFFFAOYSA-N
XLogP3.07
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzamide
CID 5050311
2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136774
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 4258688
2,3,4-trifluoro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110325968
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-propylpentanamide
CID 4079737
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110609180
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110662836
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
2,4-dichloro-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 4147135
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-nitro-N-propylbenzamide
CID 4020279
2-(4-chlorophenyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324770
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide (CID 7136772) is 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide is COc1ccc2cc(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c(=O)[nH]c2c1.
What is the InChIKey of 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide?
The InChIKey is AQIKCKYAJMPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-28-14-4-2-11-8-12(18(24)22-17(11)10-14)6-7-21-19(25)15-9-13(23(26)27)3-5-16(15)20/h2-5,8-10H,6-7H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide?
2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide has a molecular weight of 401.81 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 7136772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).