(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine

C16H15BrN2O2 — CID 122451039

IUPAC(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESC/C(C/C(=N/O)c1ccc(-c2ccc(Br)cc2)cc1)=N\O
InChIInChI=1S/C16H15BrN2O2/c1-11(18-20)10-16(19-21)14-4-2-12(3-5-14)13-6-8-15(17)9-7-13/h2-9,20-21H,10H2,1H3/b18-11+,19-16-
InChIKeySBDMDBSVGWBAMG-DZKKHAQYSA-N
MW347.21 g/mol
LogP4.53
Rot. Bonds4

About (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine

(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine (PubChem CID 122451039) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
PubChem CID122451039
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESC/C(C/C(=N/O)c1ccc(-c2ccc(Br)cc2)cc1)=N\O
InChIInChI=1S/C16H15BrN2O2/c1-11(18-20)10-16(19-21)14-4-2-12(3-5-14)13-6-8-15(17)9-7-13/h2-9,20-21H,10H2,1H3/b18-11+,19-16-
InChIKeySBDMDBSVGWBAMG-DZKKHAQYSA-N
XLogP4.53
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[1-(4-bromophenyl)-3-phenylbut-3-enylidene]hydroxylamine
CID 166520929
[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
CID 71950569
CID 134863341
CID 134863341
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
3-[4-(4-bromophenyl)phenyl]but-2-en-1-amine
CID 54185430
6-(4-bromophenyl)-6-hydroxyiminohexanenitrile
CID 88812798
(1Z)-4-bromo-N-hydroxybenzenecarboximidoyl bromide
CID 22103714
(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502
(NZ)-N-[2-chloro-1-(4-phenylphenyl)ethylidene]hydroxylamine
CID 125472574
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
(NZ)-N-[2-nitroso-1-(4-phenylphenyl)ethylidene]hydroxylamine
CID 172961454
N-[2-chloro-1-(4-methylphenyl)ethylidene]hydroxylamine
CID 85344533

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine (CID 122451039) is (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine is C/C(C/C(=N/O)c1ccc(-c2ccc(Br)cc2)cc1)=N\O.
What is the InChIKey of (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
The InChIKey is SBDMDBSVGWBAMG-DZKKHAQYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-11(18-20)10-16(19-21)14-4-2-12(3-5-14)13-6-8-15(17)9-7-13/h2-9,20-21H,10H2,1H3/b18-11+,19-16-.
What are the key properties of (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine has a molecular weight of 347.21 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 122451039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).