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

C17H15ClN2O5 — CID 9403301

IUPACN-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H15ClN2O5/c18-12-3-1-11(2-4-12)5-6-19-17(21)13-9-15-16(25-8-7-24-15)10-14(13)20(22)23/h1-4,9-10H,5-8H2,(H,19,21)
InChIKeyYRKFZHJCOWHMHF-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.99
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9403301) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9403301
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H15ClN2O5/c18-12-3-1-11(2-4-12)5-6-19-17(21)13-9-15-16(25-8-7-24-15)10-14(13)20(22)23/h1-4,9-10H,5-8H2,(H,19,21)
InChIKeyYRKFZHJCOWHMHF-UHFFFAOYSA-N
XLogP2.99
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242457
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
CID 90558334
N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55799501
N-[2-(4-chlorophenyl)ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46671339
N-[(3-chlorophenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18112545
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 60517936

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9403301) is N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is YRKFZHJCOWHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-12-3-1-11(2-4-12)5-6-19-17(21)13-9-15-16(25-8-7-24-15)10-14(13)20(22)23/h1-4,9-10H,5-8H2,(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 362.77 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).