6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine

C14H11BrN4O2 — CID 130335527

IUPAC6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine
SMILESO=[N+]([O-])c1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C14H11BrN4O2/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(4-2-9)19(20)21/h1-6,8,16H,7H2,(H,17,18)
InChIKeyMAACLNKBFOTDTC-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.85
Rot. Bonds4

About 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine

6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine (PubChem CID 130335527) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine
PubChem CID130335527
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine
SMILESO=[N+]([O-])c1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIInChI=1S/C14H11BrN4O2/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(4-2-9)19(20)21/h1-6,8,16H,7H2,(H,17,18)
InChIKeyMAACLNKBFOTDTC-UHFFFAOYSA-N
XLogP3.85
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine?
The IUPAC name of 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine (CID 130335527) is 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine.
What is the SMILES notation for 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine?
The canonical SMILES for 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine is O=[N+]([O-])c1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1.
What is the InChIKey of 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine?
The InChIKey is MAACLNKBFOTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(4-2-9)19(20)21/h1-6,8,16H,7H2,(H,17,18).
What are the key properties of 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine?
6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine has a molecular weight of 347.17 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-nitrophenyl)methyl]-1H-indazol-4-amine is sourced from PubChem (CID 130335527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).