3-bromo-2-methanimidoyl-5-nitroaniline

C7H6BrN3O2 — CID 142352146

IUPAC3-bromo-2-methanimidoyl-5-nitroaniline
SMILES[H]/N=C/c1c(N)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H6BrN3O2/c8-6-1-4(11(12)13)2-7(10)5(6)3-9/h1-3,9H,10H2/b9-3+
InChIKeyDPHDVDZMSISTJQ-YCRREMRBSA-N
MW244.05 g/mol
LogP1.94
Rot. Bonds2

About 3-bromo-2-methanimidoyl-5-nitroaniline

3-bromo-2-methanimidoyl-5-nitroaniline (PubChem CID 142352146) has the molecular formula C7H6BrN3O2 and a molecular weight of 244.05 g/mol. Its IUPAC name is 3-bromo-2-methanimidoyl-5-nitroaniline.

Molecular Properties

Compound Name3-bromo-2-methanimidoyl-5-nitroaniline
PubChem CID142352146
Molecular FormulaC7H6BrN3O2
Molecular Weight244.05 g/mol
Exact Mass242.96
IUPAC Name3-bromo-2-methanimidoyl-5-nitroaniline
SMILES[H]/N=C/c1c(N)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H6BrN3O2/c8-6-1-4(11(12)13)2-7(10)5(6)3-9/h1-3,9H,10H2/b9-3+
InChIKeyDPHDVDZMSISTJQ-YCRREMRBSA-N
XLogP1.94
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline
CID 171564931
ethane;2-methanimidoyl-4-nitroaniline
CID 168895735
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355
2-bromo-6-methoxy-4-nitroaniline
CID 7099118
(3-fluoro-5-nitrophenyl)methanimine
CID 139270560
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
5-bromo-2-methanimidoyl-3-methoxyaniline
CID 130265419
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442
2-methanimidoyl-4-nitrophenolate
CID 6993247
2-amino-5-nitrobenzenecarboximidamide
CID 23570805

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methanimidoyl-5-nitroaniline?
The IUPAC name of 3-bromo-2-methanimidoyl-5-nitroaniline (CID 142352146) is 3-bromo-2-methanimidoyl-5-nitroaniline.
What is the SMILES notation for 3-bromo-2-methanimidoyl-5-nitroaniline?
The canonical SMILES for 3-bromo-2-methanimidoyl-5-nitroaniline is [H]/N=C/c1c(N)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-2-methanimidoyl-5-nitroaniline?
The InChIKey is DPHDVDZMSISTJQ-YCRREMRBSA-N. The full InChI is InChI=1S/C7H6BrN3O2/c8-6-1-4(11(12)13)2-7(10)5(6)3-9/h1-3,9H,10H2/b9-3+.
What are the key properties of 3-bromo-2-methanimidoyl-5-nitroaniline?
3-bromo-2-methanimidoyl-5-nitroaniline has a molecular weight of 244.05 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methanimidoyl-5-nitroaniline is sourced from PubChem (CID 142352146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).