9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate

C21H18N4O3 — CID 94004156

IUPAC9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate
SMILESN/C(=N/O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C21H18N4O3/c22-20(25-27)13-9-10-19(23-11-13)24-21(26)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,27H,12H2,(H2,22,25)(H,23,24,26)
InChIKeyWLUZWRQIWQNQRU-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.54
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate

9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate (PubChem CID 94004156) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate
PubChem CID94004156
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate
SMILESN/C(=N/O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C21H18N4O3/c22-20(25-27)13-9-10-19(23-11-13)24-21(26)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,27H,12H2,(H2,22,25)(H,23,24,26)
InChIKeyWLUZWRQIWQNQRU-UHFFFAOYSA-N
XLogP3.54
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate (CID 94004156) is 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate is N/C(=N/O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate?
The InChIKey is WLUZWRQIWQNQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-20(25-27)13-9-10-19(23-11-13)24-21(26)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,27H,12H2,(H2,22,25)(H,23,24,26).
What are the key properties of 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate?
9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate has a molecular weight of 374.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 94004156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).