(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C20H20N4O6 — CID 41012984

IUPAC(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6/c25-19(13-7-8-14(15(11-13)24(27)28)23-9-3-4-10-23)21-22-20(26)18-12-29-16-5-1-2-6-17(16)30-18/h1-2,5-8,11,18H,3-4,9-10,12H2,(H,21,25)(H,22,26)/t18-/m1/s1
InChIKeyBBQMMFUKBIEFNP-GOSISDBHSA-N
MW412.40 g/mol
LogP1.80
Rot. Bonds4

About (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 41012984) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID41012984
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O6/c25-19(13-7-8-14(15(11-13)24(27)28)23-9-3-4-10-23)21-22-20(26)18-12-29-16-5-1-2-6-17(16)30-18/h1-2,5-8,11,18H,3-4,9-10,12H2,(H,21,25)(H,22,26)/t18-/m1/s1
InChIKeyBBQMMFUKBIEFNP-GOSISDBHSA-N
XLogP1.80
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24980654
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
N'-(2-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
CID 9158258
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 41012984) is (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is BBQMMFUKBIEFNP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O6/c25-19(13-7-8-14(15(11-13)24(27)28)23-9-3-4-10-23)21-22-20(26)18-12-29-16-5-1-2-6-17(16)30-18/h1-2,5-8,11,18H,3-4,9-10,12H2,(H,21,25)(H,22,26)/t18-/m1/s1.
What are the key properties of (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 412.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 41012984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).