N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide

C18H17N3O5 — CID 6058784

IUPACN-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
SMILESCC(/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-12(8-13-2-7-16-17(9-13)26-11-25-16)10-19-20-18(22)14-3-5-15(6-4-14)21(23)24/h2-7,9-10,12H,8,11H2,1H3,(H,20,22)/b19-10-
InChIKeyFJKRWAWDLZOEDJ-GRSHGNNSSA-N
MW355.35 g/mol
LogP2.92
Rot. Bonds6

About N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide

N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide (PubChem CID 6058784) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
PubChem CID6058784
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
SMILESCC(/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O5/c1-12(8-13-2-7-16-17(9-13)26-11-25-16)10-19-20-18(22)14-3-5-15(6-4-14)21(23)24/h2-7,9-10,12H,8,11H2,1H3,(H,20,22)/b19-10-
InChIKeyFJKRWAWDLZOEDJ-GRSHGNNSSA-N
XLogP2.92
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
CID 840842
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
CID 5414613
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
N-[(Z)-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-2-cyclohexylacetamide
CID 7303161
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 126228898
N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4988714
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide (CID 6058784) is N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide is CC(/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide?
The InChIKey is FJKRWAWDLZOEDJ-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12(8-13-2-7-16-17(9-13)26-11-25-16)10-19-20-18(22)14-3-5-15(6-4-14)21(23)24/h2-7,9-10,12H,8,11H2,1H3,(H,20,22)/b19-10-.
What are the key properties of N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide?
N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide has a molecular weight of 355.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 6058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).