2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide

C18H16ClN3O5 — CID 86818262

IUPAC2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
SMILESCOCN1C(=O)CCc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21
InChIInChI=1S/C18H16ClN3O5/c1-27-10-21-16-6-3-12(8-11(16)2-7-17(21)23)20-18(24)14-9-13(22(25)26)4-5-15(14)19/h3-6,8-9H,2,7,10H2,1H3,(H,20,24)
InChIKeyJHJUGZWKHYRECI-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide

2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide (PubChem CID 86818262) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
PubChem CID86818262
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide
SMILESCOCN1C(=O)CCc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21
InChIInChI=1S/C18H16ClN3O5/c1-27-10-21-16-6-3-12(8-11(16)2-7-17(21)23)20-18(24)14-9-13(22(25)26)4-5-15(14)19/h3-6,8-9H,2,7,10H2,1H3,(H,20,24)
InChIKeyJHJUGZWKHYRECI-UHFFFAOYSA-N
XLogP3.38
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
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-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-nitrobenzamide
CID 40946921
N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-1-methylpyrrole-2-carboxamide
CID 99840560
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-1-benzothiophene-2-carboxamide
CID 91650934
2-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 16825757
(2S,3R)-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2,3-dimethylpentanamide
CID 99840589
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821
2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942956
2,2,3,3-tetrafluoro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]propanamide
CID 119050626
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2-methyl-3-nitrobenzamide
CID 16926964

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide (CID 86818262) is 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide is COCN1C(=O)CCc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc21.
What is the InChIKey of 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide?
The InChIKey is JHJUGZWKHYRECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-27-10-21-16-6-3-12(8-11(16)2-7-17(21)23)20-18(24)14-9-13(22(25)26)4-5-15(14)19/h3-6,8-9H,2,7,10H2,1H3,(H,20,24).
What are the key properties of 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide?
2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide has a molecular weight of 389.80 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(methoxymethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-5-nitrobenzamide is sourced from PubChem (CID 86818262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).