8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

C19H20ClNO5 — CID 7919197

IUPAC8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESCc1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C(C)C)cc1Cl
InChIInChI=1S/C19H20ClNO5/c1-11(2)16-7-17(20)12(3)4-18(16)25-9-14-6-15(21(22)23)5-13-8-24-10-26-19(13)14/h4-7,11H,8-10H2,1-3H3
InChIKeyHEAVZFGHUMNHPV-UHFFFAOYSA-N
MW377.82 g/mol
LogP5.13
Rot. Bonds5

About 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine

8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 7919197) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID7919197
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
SMILESCc1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C(C)C)cc1Cl
InChIInChI=1S/C19H20ClNO5/c1-11(2)16-7-17(20)12(3)4-18(16)25-9-14-6-15(21(22)23)5-13-8-24-10-26-19(13)14/h4-7,11H,8-10H2,1-3H3
InChIKeyHEAVZFGHUMNHPV-UHFFFAOYSA-N
XLogP5.13
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.82
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
7-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-4-propan-2-ylchromen-2-one
CID 7700625
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
8-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-6-nitro-4H-1,3-benzodioxine
CID 7706279
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine (CID 7919197) is 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is Cc1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(C(C)C)cc1Cl.
What is the InChIKey of 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is HEAVZFGHUMNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-11(2)16-7-17(20)12(3)4-18(16)25-9-14-6-15(21(22)23)5-13-8-24-10-26-19(13)14/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine?
8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 377.82 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 7919197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).