4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide

C11H18BrN5O — CID 11209273

IUPAC4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide
SMILESNC(N)=NCCCCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C11H18BrN5O/c12-8-6-9(17-7-8)10(18)15-4-2-1-3-5-16-11(13)14/h6-7,17H,1-5H2,(H,15,18)(H4,13,14,16)
InChIKeyFSTPLIRWSWDKEQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP0.95
Rot. Bonds7

About 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide (PubChem CID 11209273) has the molecular formula C11H18BrN5O and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide
PubChem CID11209273
Molecular FormulaC11H18BrN5O
Molecular Weight316.20 g/mol
Exact Mass315.07
IUPAC Name4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide
SMILESNC(N)=NCCCCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C11H18BrN5O/c12-8-6-9(17-7-8)10(18)15-4-2-1-3-5-16-11(13)14/h6-7,17H,1-5H2,(H,15,18)(H4,13,14,16)
InChIKeyFSTPLIRWSWDKEQ-UHFFFAOYSA-N
XLogP0.95
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide (CID 11209273) is 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide is NC(N)=NCCCCCNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FSTPLIRWSWDKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O/c12-8-6-9(17-7-8)10(18)15-4-2-1-3-5-16-11(13)14/h6-7,17H,1-5H2,(H,15,18)(H4,13,14,16).
What are the key properties of 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11209273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).