N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C22H18N4O7 — CID 3940374

IUPACN-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1c(-c2ccc(C=NNC(=O)CNC(=O)c3ccc4c(c3)OCO4)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O7/c1-13-16(3-2-4-17(13)26(29)30)18-8-6-15(33-18)10-24-25-21(27)11-23-22(28)14-5-7-19-20(9-14)32-12-31-19/h2-10H,11-12H2,1H3,(H,23,28)(H,25,27)
InChIKeyBWCKIFNHWPSQQP-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.77
Rot. Bonds7

About N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3940374) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3940374
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC NameN-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1c(-c2ccc(C=NNC(=O)CNC(=O)c3ccc4c(c3)OCO4)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O7/c1-13-16(3-2-4-17(13)26(29)30)18-8-6-15(33-18)10-24-25-21(27)11-23-22(28)14-5-7-19-20(9-14)32-12-31-19/h2-10H,11-12H2,1H3,(H,23,28)(H,25,27)
InChIKeyBWCKIFNHWPSQQP-UHFFFAOYSA-N
XLogP2.77
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoro-N-[2-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 126176600
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126368176
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126171343
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-[(2S)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 126163828
N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 126163836
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 3940374) is N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1c(-c2ccc(C=NNC(=O)CNC(=O)c3ccc4c(c3)OCO4)o2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BWCKIFNHWPSQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c1-13-16(3-2-4-17(13)26(29)30)18-8-6-15(33-18)10-24-25-21(27)11-23-22(28)14-5-7-19-20(9-14)32-12-31-19/h2-10H,11-12H2,1H3,(H,23,28)(H,25,27).
What are the key properties of N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3940374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).