N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide

C14H11ClN2O3 — CID 16775406

IUPACN-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C14H11ClN2O3/c15-10-3-2-9(6-11(10)16)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18)
InChIKeyPQVBSKGUPZTNSO-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.90
Rot. Bonds2

About N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide

N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 16775406) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID16775406
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC NameN-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C14H11ClN2O3/c15-10-3-2-9(6-11(10)16)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18)
InChIKeyPQVBSKGUPZTNSO-UHFFFAOYSA-N
XLogP2.90
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(1,3-benzodioxol-5-yl)-4,5-dichlorobenzamide
CID 61092953
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122585498
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-(3-amino-4-chlorophenyl)-3-chloro-4-fluorobenzamide
CID 82875366
N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604856
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide (CID 16775406) is N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide is Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PQVBSKGUPZTNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c15-10-3-2-9(6-11(10)16)17-14(18)8-1-4-12-13(5-8)20-7-19-12/h1-6H,7,16H2,(H,17,18).
What are the key properties of N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide?
N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 290.71 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 16775406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).