N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide

C19H13ClN4O5 — CID 126817089

IUPACN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NN=Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C19H13ClN4O5/c20-19-13(6-12-7-16-17(29-10-28-16)8-15(12)22-19)9-21-23-18(25)5-11-2-1-3-14(4-11)24(26)27/h1-4,6-9H,5,10H2,(H,23,25)
InChIKeyNIHMSBHIDVAUQE-UHFFFAOYSA-N
MW412.79 g/mol
LogP3.22
Rot. Bonds5

About N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide

N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide (PubChem CID 126817089) has the molecular formula C19H13ClN4O5 and a molecular weight of 412.79 g/mol. Its IUPAC name is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide
PubChem CID126817089
Molecular FormulaC19H13ClN4O5
Molecular Weight412.79 g/mol
Exact Mass412.06
IUPAC NameN-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NN=Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C19H13ClN4O5/c20-19-13(6-12-7-16-17(29-10-28-16)8-15(12)22-19)9-21-23-18(25)5-11-2-1-3-14(4-11)24(26)27/h1-4,6-9H,5,10H2,(H,23,25)
InChIKeyNIHMSBHIDVAUQE-UHFFFAOYSA-N
XLogP3.22
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-cyanophenyl)methylideneamino]-2-(3-nitrophenyl)acetamide
CID 75394011
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
CID 1048793
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-nitrobenzamide
CID 126104489
2-(4-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6875923
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
2-(2-bromo-4-nitrophenoxy)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 1165409
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide?
The IUPAC name of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide (CID 126817089) is N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide?
The canonical SMILES for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide is O=C(Cc1cccc([N+](=O)[O-])c1)NN=Cc1cc2cc3c(cc2nc1Cl)OCO3.
What is the InChIKey of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide?
The InChIKey is NIHMSBHIDVAUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O5/c20-19-13(6-12-7-16-17(29-10-28-16)8-15(12)22-19)9-21-23-18(25)5-11-2-1-3-14(4-11)24(26)27/h1-4,6-9H,5,10H2,(H,23,25).
What are the key properties of N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide?
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide has a molecular weight of 412.79 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]-2-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126817089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).