N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine

C14H11ClN2O4 — CID 63745620

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11ClN2O4/c15-11-2-1-3-12(17(18)19)10(11)7-16-9-4-5-13-14(6-9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyLNTFJUVZPLWUDB-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.59
Rot. Bonds4

About N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine

N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 63745620) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID63745620
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11ClN2O4/c15-11-2-1-3-12(17(18)19)10(11)7-16-9-4-5-13-14(6-9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyLNTFJUVZPLWUDB-UHFFFAOYSA-N
XLogP3.59
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-6-nitrophenyl)methyl]-3,4-dimethylaniline
CID 63746799
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 63746639
N-[(2-chloro-6-nitrophenyl)methyl]-3-fluoro-4-methylaniline
CID 63745960
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
5-bromo-2-chloro-N-[(2-chloro-6-nitrophenyl)methyl]aniline
CID 63745465
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine (CID 63745620) is N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine is O=[N+]([O-])c1cccc(Cl)c1CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is LNTFJUVZPLWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-11-2-1-3-12(17(18)19)10(11)7-16-9-4-5-13-14(6-9)21-8-20-13/h1-6,16H,7-8H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 306.71 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63745620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).