N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide

C17H15ClN2O7 — CID 47930521

IUPACN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide
SMILESO=C(NCC(O)COc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN2O7/c18-14-5-10(20(23)24)1-3-13(14)17(22)19-7-11(21)8-25-12-2-4-15-16(6-12)27-9-26-15/h1-6,11,21H,7-9H2,(H,19,22)
InChIKeyCMLVYHXVFUFXQH-UHFFFAOYSA-N
MW394.77 g/mol
LogP2.15
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide (PubChem CID 47930521) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide
PubChem CID47930521
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide
SMILESO=C(NCC(O)COc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN2O7/c18-14-5-10(20(23)24)1-3-13(14)17(22)19-7-11(21)8-25-12-2-4-15-16(6-12)27-9-26-15/h1-6,11,21H,7-9H2,(H,19,22)
InChIKeyCMLVYHXVFUFXQH-UHFFFAOYSA-N
XLogP2.15
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
2-(1,3-benzodioxol-5-yloxy)-N-(2-chloro-5-nitrophenyl)acetamide
CID 17310210
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)butanamide
CID 47929884
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-cyanophenoxy)acetamide
CID 47930494
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
CID 78867811

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide (CID 47930521) is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide is O=C(NCC(O)COc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide?
The InChIKey is CMLVYHXVFUFXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7/c18-14-5-10(20(23)24)1-3-13(14)17(22)19-7-11(21)8-25-12-2-4-15-16(6-12)27-9-26-15/h1-6,11,21H,7-9H2,(H,19,22).
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide?
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide has a molecular weight of 394.77 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 47930521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).