4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol

C14H14ClN3O4 — CID 136907661

IUPAC4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
SMILESCn1cccc1C(O)C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H14ClN3O4/c1-17-4-2-3-11(17)13(19)8-16-7-9-5-10(15)6-12(14(9)20)18(21)22/h2-7,13,19-20H,8H2,1H3/b16-7+
InChIKeyDYPJQVQXQPZPCK-FRKPEAEDSA-N
MW323.74 g/mol
LogP2.44
Rot. Bonds5

About 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol (PubChem CID 136907661) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
PubChem CID136907661
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
SMILESCn1cccc1C(O)C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H14ClN3O4/c1-17-4-2-3-11(17)13(19)8-16-7-9-5-10(15)6-12(14(9)20)18(21)22/h2-7,13,19-20H,8H2,1H3/b16-7+
InChIKeyDYPJQVQXQPZPCK-FRKPEAEDSA-N
XLogP2.44
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.44
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
CID 135758237
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135757993
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
2-[(benzhydrylidenehydrazinylidene)methyl]-4-chloro-6-nitrophenol
CID 2391679
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
4-chloro-2-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135615920
4-chloro-2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
CID 135595808
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]iminomethyl]-6-nitrophenol
CID 135595809

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol (CID 136907661) is 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol is Cn1cccc1C(O)C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol?
The InChIKey is DYPJQVQXQPZPCK-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-17-4-2-3-11(17)13(19)8-16-7-9-5-10(15)6-12(14(9)20)18(21)22/h2-7,13,19-20H,8H2,1H3/b16-7+.
What are the key properties of 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol has a molecular weight of 323.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 136907661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).