4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide

C17H18BrN3O — CID 8983404

IUPAC4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C1/CCCC[C@@H]1c1ccccc1)c1cc(Br)c[nH]1
InChIInChI=1S/C17H18BrN3O/c18-13-10-16(19-11-13)17(22)21-20-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,19H,4-5,8-9H2,(H,21,22)/b20-15-/t14-/m1/s1
InChIKeyAXKYNGNQWCNUDC-MYKQLWFJSA-N
MW360.26 g/mol
LogP4.22
Rot. Bonds3

About 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide (PubChem CID 8983404) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
PubChem CID8983404
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C1/CCCC[C@@H]1c1ccccc1)c1cc(Br)c[nH]1
InChIInChI=1S/C17H18BrN3O/c18-13-10-16(19-11-13)17(22)21-20-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,19H,4-5,8-9H2,(H,21,22)/b20-15-/t14-/m1/s1
InChIKeyAXKYNGNQWCNUDC-MYKQLWFJSA-N
XLogP4.22
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide (CID 8983404) is 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide is O=C(N/N=C1/CCCC[C@@H]1c1ccccc1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
The InChIKey is AXKYNGNQWCNUDC-MYKQLWFJSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-13-10-16(19-11-13)17(22)21-20-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-3,6-7,10-11,14,19H,4-5,8-9H2,(H,21,22)/b20-15-/t14-/m1/s1.
What are the key properties of 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide has a molecular weight of 360.26 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8983404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).