4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile

C14H9N5O2 — CID 50914625

IUPAC4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2cc([N+](=O)[O-])cc2c1Nc1ccccc1
InChIInChI=1S/C14H9N5O2/c15-7-10-8-16-18-9-12(19(20)21)6-13(18)14(10)17-11-4-2-1-3-5-11/h1-6,8-9,17H
InChIKeyUDRCMFGGALEEIY-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.86
Rot. Bonds3

About 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile

4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 50914625) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID50914625
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2cc([N+](=O)[O-])cc2c1Nc1ccccc1
InChIInChI=1S/C14H9N5O2/c15-7-10-8-16-18-9-12(19(20)21)6-13(18)14(10)17-11-4-2-1-3-5-11/h1-6,8-9,17H
InChIKeyUDRCMFGGALEEIY-UHFFFAOYSA-N
XLogP2.86
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 50914625) is 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2cc([N+](=O)[O-])cc2c1Nc1ccccc1.
What is the InChIKey of 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is UDRCMFGGALEEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c15-7-10-8-16-18-9-12(19(20)21)6-13(18)14(10)17-11-4-2-1-3-5-11/h1-6,8-9,17H.
What are the key properties of 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile?
4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 279.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-nitropyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 50914625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).