N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

C20H21N3O8 — CID 31724891

IUPACN'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1OC(C)C
InChIInChI=1S/C20H21N3O8/c1-11(2)31-15-5-4-12(8-16(15)28-3)19(24)21-22-20(25)13-9-17-18(30-7-6-29-17)10-14(13)23(26)27/h4-5,8-11H,6-7H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyMRILIOJZWPQSRQ-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.24
Rot. Bonds6

About N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (PubChem CID 31724891) has the molecular formula C20H21N3O8 and a molecular weight of 431.40 g/mol. Its IUPAC name is N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.

Molecular Properties

Compound NameN'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
PubChem CID31724891
Molecular FormulaC20H21N3O8
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC NameN'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1OC(C)C
InChIInChI=1S/C20H21N3O8/c1-11(2)31-15-5-4-12(8-16(15)28-3)19(24)21-22-20(25)13-9-17-18(30-7-6-29-17)10-14(13)23(26)27/h4-5,8-11H,6-7H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyMRILIOJZWPQSRQ-UHFFFAOYSA-N
XLogP2.24
TPSA138.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
3-methoxy-N'-[2-(2-nitrophenyl)acetyl]-4-propan-2-yloxybenzohydrazide
CID 7972085
4-anilino-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 46551142
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
2,3,4-trimethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 7972045
N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454886
N-(4-methoxy-3-sulfamoylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26782025
2,3-dichloro-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 26655741
2,4-dichloro-5-fluoro-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 46671748
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The IUPAC name of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (CID 31724891) is N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.
What is the SMILES notation for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The canonical SMILES for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is COc1cc(C(=O)NNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1OC(C)C.
What is the InChIKey of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The InChIKey is MRILIOJZWPQSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8/c1-11(2)31-15-5-4-12(8-16(15)28-3)19(24)21-22-20(25)13-9-17-18(30-7-6-29-17)10-14(13)23(26)27/h4-5,8-11H,6-7H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide has a molecular weight of 431.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is sourced from PubChem (CID 31724891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).