N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine

C14H11BrN2O4 — CID 43686252

IUPACN-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCc1ccc(Br)cc1)OCO2
InChIInChI=1S/C14H11BrN2O4/c15-10-3-1-9(2-4-10)7-16-11-5-13-14(21-8-20-13)6-12(11)17(18)19/h1-6,16H,7-8H2
InChIKeyFNMQAUBMYDTRTL-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.70
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine

N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine (PubChem CID 43686252) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
PubChem CID43686252
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC NameN-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCc1ccc(Br)cc1)OCO2
InChIInChI=1S/C14H11BrN2O4/c15-10-3-1-9(2-4-10)7-16-11-5-13-14(21-8-20-13)6-12(11)17(18)19/h1-6,16H,7-8H2
InChIKeyFNMQAUBMYDTRTL-UHFFFAOYSA-N
XLogP3.70
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.70
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-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686260
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine (CID 43686252) is N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine is O=[N+]([O-])c1cc2c(cc1NCc1ccc(Br)cc1)OCO2.
What is the InChIKey of N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is FNMQAUBMYDTRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-10-3-1-9(2-4-10)7-16-11-5-13-14(21-8-20-13)6-12(11)17(18)19/h1-6,16H,7-8H2.
What are the key properties of N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine?
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 351.16 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43686252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).