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

C15H11ClN2O5 — CID 7464009

IUPAC(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H11ClN2O5/c16-10-7-9(18(20)21)5-6-11(10)17-15(19)14-8-22-12-3-1-2-4-13(12)23-14/h1-7,14H,8H2,(H,17,19)/t14-/m1/s1
InChIKeyUULRMAMDYUQHTQ-CQSZACIVSA-N
MW334.72 g/mol
LogP3.03
Rot. Bonds3

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

(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7464009) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7464009
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H11ClN2O5/c16-10-7-9(18(20)21)5-6-11(10)17-15(19)14-8-22-12-3-1-2-4-13(12)23-14/h1-7,14H,8H2,(H,17,19)/t14-/m1/s1
InChIKeyUULRMAMDYUQHTQ-CQSZACIVSA-N
XLogP3.03
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 ≤ 53.03
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-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
N-(5-amino-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43548805
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51298845
(3R)-N-(3-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8503338
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40986066
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
CID 2789120
N-(2-fluoro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64788239

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7464009) is (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UULRMAMDYUQHTQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-10-7-9(18(20)21)5-6-11(10)17-15(19)14-8-22-12-3-1-2-4-13(12)23-14/h1-7,14H,8H2,(H,17,19)/t14-/m1/s1.
What are the key properties of (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 334.72 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7464009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).