2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol

C25H27BrN2O3 — CID 137148270

IUPAC2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C/N=C/c5cc([N+](=O)[O-])cc(Br)c5O)(C4)C2)C3)cc1
InChIInChI=1S/C25H27BrN2O3/c1-16-2-4-20(5-3-16)25-11-17-6-18(12-25)10-24(9-17,14-25)15-27-13-19-7-21(28(30)31)8-22(26)23(19)29/h2-5,7-8,13,17-18,29H,6,9-12,14-15H2,1H3/b27-13+/t17-,18-,24?,25?/m0/s1
InChIKeyDAXUFLRMAOLTPA-CYFXJHSVSA-N
MW483.41 g/mol
LogP6.33
Rot. Bonds5

About 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol

2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol (PubChem CID 137148270) has the molecular formula C25H27BrN2O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol
PubChem CID137148270
Molecular FormulaC25H27BrN2O3
Molecular Weight483.41 g/mol
Exact Mass482.12
IUPAC Name2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C/N=C/c5cc([N+](=O)[O-])cc(Br)c5O)(C4)C2)C3)cc1
InChIInChI=1S/C25H27BrN2O3/c1-16-2-4-20(5-3-16)25-11-17-6-18(12-25)10-24(9-17,14-25)15-27-13-19-7-21(28(30)31)8-22(26)23(19)29/h2-5,7-8,13,17-18,29H,6,9-12,14-15H2,1H3/b27-13+/t17-,18-,24?,25?/m0/s1
InChIKeyDAXUFLRMAOLTPA-CYFXJHSVSA-N
XLogP6.33
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantylmethyliminomethyl)-4-nitrophenol
CID 3990801
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
CID 1377968
(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 135750429
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid
CID 136698096
2-bromo-6-[(4-bromo-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137138148
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
CID 5028014
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol (CID 137148270) is 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol is Cc1ccc(C23C[C@H]4C[C@@H](CC(C/N=C/c5cc([N+](=O)[O-])cc(Br)c5O)(C4)C2)C3)cc1.
What is the InChIKey of 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol?
The InChIKey is DAXUFLRMAOLTPA-CYFXJHSVSA-N. The full InChI is InChI=1S/C25H27BrN2O3/c1-16-2-4-20(5-3-16)25-11-17-6-18(12-25)10-24(9-17,14-25)15-27-13-19-7-21(28(30)31)8-22(26)23(19)29/h2-5,7-8,13,17-18,29H,6,9-12,14-15H2,1H3/b27-13+/t17-,18-,24?,25?/m0/s1.
What are the key properties of 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol?
2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol has a molecular weight of 483.41 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(5R,7R)-3-(4-methylphenyl)-1-adamantyl]methyliminomethyl]-4-nitrophenol is sourced from PubChem (CID 137148270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).