N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine

C14H17N3O4 — CID 139648305

IUPACN-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(CN2C3COCC2CC(=NO)C3)cc1
InChIInChI=1S/C14H17N3O4/c18-15-11-5-13-8-21-9-14(6-11)16(13)7-10-1-3-12(4-2-10)17(19)20/h1-4,13-14,18H,5-9H2
InChIKeyNJBWNSJGXIPTLB-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.79
Rot. Bonds3

About N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine

N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine (PubChem CID 139648305) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
PubChem CID139648305
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(CN2C3COCC2CC(=NO)C3)cc1
InChIInChI=1S/C14H17N3O4/c18-15-11-5-13-8-21-9-14(6-11)16(13)7-10-1-3-12(4-2-10)17(19)20/h1-4,13-14,18H,5-9H2
InChIKeyNJBWNSJGXIPTLB-UHFFFAOYSA-N
XLogP1.79
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
The IUPAC name of N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine (CID 139648305) is N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine.
What is the SMILES notation for N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
The canonical SMILES for N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine is O=[N+]([O-])c1ccc(CN2C3COCC2CC(=NO)C3)cc1.
What is the InChIKey of N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
The InChIKey is NJBWNSJGXIPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-15-11-5-13-8-21-9-14(6-11)16(13)7-10-1-3-12(4-2-10)17(19)20/h1-4,13-14,18H,5-9H2.
What are the key properties of N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine?
N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine has a molecular weight of 291.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-nitrophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]hydroxylamine is sourced from PubChem (CID 139648305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).