N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine

C15H13ClN4O2 — CID 59514284

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine
SMILESCn1ncc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C15H13ClN4O2/c1-19-14-5-4-13(6-11(14)9-18-19)17-8-10-2-3-12(16)7-15(10)20(21)22/h2-7,9,17H,8H2,1H3
InChIKeyQKPIJJIKZQSIQL-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.75
Rot. Bonds4

About N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine

N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine (PubChem CID 59514284) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine
PubChem CID59514284
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine
SMILESCn1ncc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C15H13ClN4O2/c1-19-14-5-4-13(6-11(14)9-18-19)17-8-10-2-3-12(16)7-15(10)20(21)22/h2-7,9,17H,8H2,1H3
InChIKeyQKPIJJIKZQSIQL-UHFFFAOYSA-N
XLogP3.75
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine (CID 59514284) is N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine is Cn1ncc2cc(NCc3ccc(Cl)cc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine?
The InChIKey is QKPIJJIKZQSIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-19-14-5-4-13(6-11(14)9-18-19)17-8-10-2-3-12(16)7-15(10)20(21)22/h2-7,9,17H,8H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine?
N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine has a molecular weight of 316.75 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-1-methylindazol-5-amine is sourced from PubChem (CID 59514284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).