N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine

C14H11ClN4O2 — CID 11392492

IUPACN-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
SMILESO=[N+]([O-])c1cc(NCc2ccccc2)c2n[nH]c(Cl)c2c1
InChIInChI=1S/C14H11ClN4O2/c15-14-11-6-10(19(20)21)7-12(13(11)17-18-14)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2,(H,17,18)
InChIKeyVXJLOOZEWPKDBK-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.74
Rot. Bonds4

About N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine

N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine (PubChem CID 11392492) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine.

Molecular Properties

Compound NameN-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
PubChem CID11392492
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC NameN-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
SMILESO=[N+]([O-])c1cc(NCc2ccccc2)c2n[nH]c(Cl)c2c1
InChIInChI=1S/C14H11ClN4O2/c15-14-11-6-10(19(20)21)7-12(13(11)17-18-14)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2,(H,17,18)
InChIKeyVXJLOOZEWPKDBK-UHFFFAOYSA-N
XLogP3.74
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.74
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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Related Compounds

N-benzyl-3-chloro-5-nitroaniline
CID 125116180
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792
N-benzyl-7-nitroquinolin-4-amine
CID 10084998
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-benzyl-4-nitro-2-(1,2,4-triazol-4-yl)aniline
CID 91678997
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine?
The IUPAC name of N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine (CID 11392492) is N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine.
What is the SMILES notation for N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine?
The canonical SMILES for N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine is O=[N+]([O-])c1cc(NCc2ccccc2)c2n[nH]c(Cl)c2c1.
What is the InChIKey of N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine?
The InChIKey is VXJLOOZEWPKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c15-14-11-6-10(19(20)21)7-12(13(11)17-18-14)16-8-9-4-2-1-3-5-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine?
N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine has a molecular weight of 302.72 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine is sourced from PubChem (CID 11392492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).