(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine

C16H12BrNO — CID 5351779

IUPAC(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C16H12BrNO/c1-10(18-19)11-6-7-12-9-16(17)14-5-3-2-4-13(14)15(12)8-11/h2-9,19H,1H3/b18-10+
InChIKeyMNNDVSWQIULTHP-VCHYOVAHSA-N
MW314.18 g/mol
LogP4.95
Rot. Bonds1

About (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine

(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine (PubChem CID 5351779) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
PubChem CID5351779
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C16H12BrNO/c1-10(18-19)11-6-7-12-9-16(17)14-5-3-2-4-13(14)15(12)8-11/h2-9,19H,1H3/b18-10+
InChIKeyMNNDVSWQIULTHP-VCHYOVAHSA-N
XLogP4.95
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine (CID 5351779) is (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine is C/C(=N\O)c1ccc2cc(Br)c3ccccc3c2c1.
What is the InChIKey of (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine?
The InChIKey is MNNDVSWQIULTHP-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-10(18-19)11-6-7-12-9-16(17)14-5-3-2-4-13(14)15(12)8-11/h2-9,19H,1H3/b18-10+.
What are the key properties of (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine?
(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine has a molecular weight of 314.18 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 5351779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).