2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H14ClN3O6 — CID 126090958

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C20H14ClN3O6/c21-16-4-2-13(24(26)27)9-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25)/b22-10-
InChIKeyMJLBFZVCKSRQLD-YVNNLAQVSA-N
MW427.80 g/mol
LogP3.93
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126090958) has the molecular formula C20H14ClN3O6 and a molecular weight of 427.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID126090958
Molecular FormulaC20H14ClN3O6
Molecular Weight427.80 g/mol
Exact Mass427.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C20H14ClN3O6/c21-16-4-2-13(24(26)27)9-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25)/b22-10-
InChIKeyMJLBFZVCKSRQLD-YVNNLAQVSA-N
XLogP3.93
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1275206
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 19577148
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126368176
2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
CID 1118885
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126370444
N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371206
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 958818

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126090958) is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is MJLBFZVCKSRQLD-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H14ClN3O6/c21-16-4-2-13(24(26)27)9-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25)/b22-10-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 427.80 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126090958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).