4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide

C12H10ClN5O3 — CID 106897735

IUPAC4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide
SMILESNc1c(Cl)cc(C(=O)NCc2cccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O3/c13-9-4-7(5-10(11(9)14)18(20)21)12(19)15-6-8-2-1-3-16-17-8/h1-5H,6,14H2,(H,15,19)
InChIKeyNYSABVAPGXTEMI-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.55
Rot. Bonds4

About 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide

4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide (PubChem CID 106897735) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide
PubChem CID106897735
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide
SMILESNc1c(Cl)cc(C(=O)NCc2cccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O3/c13-9-4-7(5-10(11(9)14)18(20)21)12(19)15-6-8-2-1-3-16-17-8/h1-5H,6,14H2,(H,15,19)
InChIKeyNYSABVAPGXTEMI-UHFFFAOYSA-N
XLogP1.55
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 4626775
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
3-amino-4-bromo-N-(pyridazin-3-ylmethyl)benzamide
CID 106894619
4-amino-3-chloro-N-(3-methyl-2-pyridinyl)-5-nitrobenzamide
CID 62152357
4-(aminomethyl)-N-(pyridazin-3-ylmethyl)benzamide
CID 106894633
4-amino-3-chloro-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62154502
3-amino-5-fluoro-4-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106894540
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
6-chloro-N-(pyridazin-3-ylmethyl)pyridine-3-carboxamide
CID 106832257
4-amino-N-(2-bromophenyl)-3-chloro-5-nitrobenzamide
CID 62154698
3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide (CID 106897735) is 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide is Nc1c(Cl)cc(C(=O)NCc2cccnn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide?
The InChIKey is NYSABVAPGXTEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c13-9-4-7(5-10(11(9)14)18(20)21)12(19)15-6-8-2-1-3-16-17-8/h1-5H,6,14H2,(H,15,19).
What are the key properties of 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide?
4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide has a molecular weight of 307.70 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide is sourced from PubChem (CID 106897735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).