N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H15ClN2O5 — CID 18112545

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H15ClN2O5/c1-19(10-11-3-2-4-12(18)7-11)17(21)13-8-15-16(25-6-5-24-15)9-14(13)20(22)23/h2-4,7-9H,5-6,10H2,1H3
InChIKeyAANVBARKVKUJQB-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.29
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 18112545) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID18112545
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H15ClN2O5/c1-19(10-11-3-2-4-12(18)7-11)17(21)13-8-15-16(25-6-5-24-15)9-14(13)20(22)23/h2-4,7-9H,5-6,10H2,1H3
InChIKeyAANVBARKVKUJQB-UHFFFAOYSA-N
XLogP3.29
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.29
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

N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18118576
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
2-amino-3-chloro-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 115540200
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]furan-3-carboxamide
CID 106686292
2,5-dibromo-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 114370543

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 18112545) is N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CN(Cc1cccc(Cl)c1)C(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is AANVBARKVKUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-19(10-11-3-2-4-12(18)7-11)17(21)13-8-15-16(25-6-5-24-15)9-14(13)20(22)23/h2-4,7-9H,5-6,10H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 362.77 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 18112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).