N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide

C9H15N3O — CID 141136684

IUPACN-pentyl-N-(1H-pyrrol-2-yl)nitrous amide
SMILESCCCCCN(N=O)c1ccc[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-8-12(11-13)9-6-5-7-10-9/h5-7,10H,2-4,8H2,1H3
InChIKeyJMPAPVZIAJLPBA-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.69
Rot. Bonds6

About N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide

N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide (PubChem CID 141136684) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide.

Molecular Properties

Compound NameN-pentyl-N-(1H-pyrrol-2-yl)nitrous amide
PubChem CID141136684
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC NameN-pentyl-N-(1H-pyrrol-2-yl)nitrous amide
SMILESCCCCCN(N=O)c1ccc[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-8-12(11-13)9-6-5-7-10-9/h5-7,10H,2-4,8H2,1H3
InChIKeyJMPAPVZIAJLPBA-UHFFFAOYSA-N
XLogP2.69
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-pentyl-N-(1H-pyrrol-2-yl)nitrous amide?
The IUPAC name of N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide (CID 141136684) is N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide.
What is the SMILES notation for N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide?
The canonical SMILES for N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide is CCCCCN(N=O)c1ccc[nH]1.
What is the InChIKey of N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide?
The InChIKey is JMPAPVZIAJLPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-8-12(11-13)9-6-5-7-10-9/h5-7,10H,2-4,8H2,1H3.
What are the key properties of N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide?
N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide has a molecular weight of 181.24 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-N-(1H-pyrrol-2-yl)nitrous amide is sourced from PubChem (CID 141136684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).