1-methyl-4-nitropyrrole-2-carbonyl azide

C6H5N5O3 — CID 12674399

IUPAC1-methyl-4-nitropyrrole-2-carbonyl azide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C6H5N5O3/c1-10-3-4(11(13)14)2-5(10)6(12)8-9-7/h2-3H,1H3
InChIKeyHRKHAQODXYGBIS-UHFFFAOYSA-N
MW195.14 g/mol
LogP1.38
Rot. Bonds2

About 1-methyl-4-nitropyrrole-2-carbonyl azide

1-methyl-4-nitropyrrole-2-carbonyl azide (PubChem CID 12674399) has the molecular formula C6H5N5O3 and a molecular weight of 195.14 g/mol. Its IUPAC name is 1-methyl-4-nitropyrrole-2-carbonyl azide.

Molecular Properties

Compound Name1-methyl-4-nitropyrrole-2-carbonyl azide
PubChem CID12674399
Molecular FormulaC6H5N5O3
Molecular Weight195.14 g/mol
Exact Mass195.04
IUPAC Name1-methyl-4-nitropyrrole-2-carbonyl azide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N=[N+]=[N-]
InChIInChI=1S/C6H5N5O3/c1-10-3-4(11(13)14)2-5(10)6(12)8-9-7/h2-3H,1H3
InChIKeyHRKHAQODXYGBIS-UHFFFAOYSA-N
XLogP1.38
TPSA113.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

CID 2759966
CID 2759966
CID 540577
CID 540577
CID 592871
CID 592871
CID 44568327
CID 44568327
CID 44568356
CID 44568356
CID 44568381
CID 44568381
CID 44568382
CID 44568382
CID 36065
CID 36065
CID 14039039
CID 14039039
CID 14486450
CID 14486450
CID 43810482
CID 43810482
CID 14487178
CID 14487178

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitropyrrole-2-carbonyl azide?
The IUPAC name of 1-methyl-4-nitropyrrole-2-carbonyl azide (CID 12674399) is 1-methyl-4-nitropyrrole-2-carbonyl azide.
What is the SMILES notation for 1-methyl-4-nitropyrrole-2-carbonyl azide?
The canonical SMILES for 1-methyl-4-nitropyrrole-2-carbonyl azide is Cn1cc([N+](=O)[O-])cc1C(=O)N=[N+]=[N-].
What is the InChIKey of 1-methyl-4-nitropyrrole-2-carbonyl azide?
The InChIKey is HRKHAQODXYGBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O3/c1-10-3-4(11(13)14)2-5(10)6(12)8-9-7/h2-3H,1H3.
What are the key properties of 1-methyl-4-nitropyrrole-2-carbonyl azide?
1-methyl-4-nitropyrrole-2-carbonyl azide has a molecular weight of 195.14 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitropyrrole-2-carbonyl azide is sourced from PubChem (CID 12674399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).