N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine

C14H13N3O4 — CID 66386271

IUPACN-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESNc1ccccc1CNc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H13N3O4/c15-10-4-2-1-3-9(10)7-16-11-5-13-14(21-8-20-13)6-12(11)17(18)19/h1-6,16H,7-8,15H2
InChIKeyDODQDNSAZIGQRH-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.52
Rot. Bonds4

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

N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 66386271) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
PubChem CID66386271
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC NameN-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESNc1ccccc1CNc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H13N3O4/c15-10-4-2-1-3-9(10)7-16-11-5-13-14(21-8-20-13)6-12(11)17(18)19/h1-6,16H,7-8,15H2
InChIKeyDODQDNSAZIGQRH-UHFFFAOYSA-N
XLogP2.52
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686260
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 51203429

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine (CID 66386271) is N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine is Nc1ccccc1CNc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is DODQDNSAZIGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-10-4-2-1-3-9(10)7-16-11-5-13-14(21-8-20-13)6-12(11)17(18)19/h1-6,16H,7-8,15H2.
What are the key properties of N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 287.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).