N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine

C18H16BrNO3 — CID 129440975

IUPACN-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine
SMILESON=C(c1ccccc1)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2
InChIInChI=1S/C18H16BrNO3/c19-17-12-9-13(17)11-14(18(17)22-6-7-23-18)10(12)16(9,11)15(20-21)8-4-2-1-3-5-8/h1-5,9-14,21H,6-7H2/t9?,10-,11-,12-,13-,14?,16?,17?/m0/s1
InChIKeyWTEAORZRLOVQJG-RXZYQYRJSA-N
MW374.23 g/mol
LogP2.49
Rot. Bonds2

About N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine

N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine (PubChem CID 129440975) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine
PubChem CID129440975
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC NameN-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine
SMILESON=C(c1ccccc1)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2
InChIInChI=1S/C18H16BrNO3/c19-17-12-9-13(17)11-14(18(17)22-6-7-23-18)10(12)16(9,11)15(20-21)8-4-2-1-3-5-8/h1-5,9-14,21H,6-7H2/t9?,10-,11-,12-,13-,14?,16?,17?/m0/s1
InChIKeyWTEAORZRLOVQJG-RXZYQYRJSA-N
XLogP2.49
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine?
The IUPAC name of N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine (CID 129440975) is N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine.
What is the SMILES notation for N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine?
The canonical SMILES for N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine is ON=C(c1ccccc1)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2.
What is the InChIKey of N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine?
The InChIKey is WTEAORZRLOVQJG-RXZYQYRJSA-N. The full InChI is InChI=1S/C18H16BrNO3/c19-17-12-9-13(17)11-14(18(17)22-6-7-23-18)10(12)16(9,11)15(20-21)8-4-2-1-3-5-8/h1-5,9-14,21H,6-7H2/t9?,10-,11-,12-,13-,14?,16?,17?/m0/s1.
What are the key properties of N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine?
N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine has a molecular weight of 374.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2'R,3'R,6'R,7'R)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-yl]-phenylmethylidene]hydroxylamine is sourced from PubChem (CID 129440975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).