N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline

C14H11ClN2O4 — CID 82863925

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C14H11ClN2O4/c15-11-6-10(2-3-12(11)17(18)19)16-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyAEBQLCJXVMOMJF-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.59
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline (PubChem CID 82863925) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
PubChem CID82863925
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C14H11ClN2O4/c15-11-6-10(2-3-12(11)17(18)19)16-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyAEBQLCJXVMOMJF-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': '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]-1,3-benzodioxol-5-amine
CID 63745620
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
CID 43736492
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline (CID 82863925) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline?
The InChIKey is AEBQLCJXVMOMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-11-6-10(2-3-12(11)17(18)19)16-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,16H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline 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-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline is sourced from PubChem (CID 82863925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).