N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide

C18H16N4O6 — CID 17384613

IUPACN-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O6/c1-11(20-21-18(24)13-4-2-3-5-14(13)22(25)26)8-17(23)19-12-6-7-15-16(9-12)28-10-27-15/h2-7,9H,8,10H2,1H3,(H,19,23)(H,21,24)/b20-11+
InChIKeyFQWLPQXYZJBXBK-RGVLZGJSSA-N
MW384.35 g/mol
LogP2.46
Rot. Bonds6

About N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide

N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide (PubChem CID 17384613) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
PubChem CID17384613
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC NameN-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O6/c1-11(20-21-18(24)13-4-2-3-5-14(13)22(25)26)8-17(23)19-12-6-7-15-16(9-12)28-10-27-15/h2-7,9H,8,10H2,1H3,(H,19,23)(H,21,24)/b20-11+
InChIKeyFQWLPQXYZJBXBK-RGVLZGJSSA-N
XLogP2.46
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3790241
N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
CID 7369780
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4282772
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-nitrobenzamide
CID 926573
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
CID 3121391

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide?
The IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide (CID 17384613) is N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide is C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide?
The InChIKey is FQWLPQXYZJBXBK-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-11(20-21-18(24)13-4-2-3-5-14(13)22(25)26)8-17(23)19-12-6-7-15-16(9-12)28-10-27-15/h2-7,9H,8,10H2,1H3,(H,19,23)(H,21,24)/b20-11+.
What are the key properties of N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide?
N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide has a molecular weight of 384.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-2-nitrobenzamide is sourced from PubChem (CID 17384613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).