N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H11ClN2O5 — CID 3835365

IUPACN-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11ClN2O5/c16-11-8-10(18(20)21)2-3-12(11)17-15(19)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyCEUQVKVKSPRPKO-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.27
Rot. Bonds3

About N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3835365) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3835365
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC NameN-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11ClN2O5/c16-11-8-10(18(20)21)2-3-12(11)17-15(19)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyCEUQVKVKSPRPKO-UHFFFAOYSA-N
XLogP3.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.27
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-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-(2-methyl-5-nitro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 168935320
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3940079
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3835365) is N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CEUQVKVKSPRPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-11-8-10(18(20)21)2-3-12(11)17-15(19)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 334.72 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3835365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).