4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol

C16H16ClN3O3 — CID 135764276

IUPAC4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol
SMILESC[C@@H](CNc1ccc([N+](=O)[O-])cc1)/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C16H16ClN3O3/c1-11(18-10-12-8-13(17)2-7-16(12)21)9-19-14-3-5-15(6-4-14)20(22)23/h2-8,10-11,19,21H,9H2,1H3/b18-10+/t11-/m0/s1
InChIKeyJHXLTLOPDSCHMD-HPAYWCODSA-N
MW333.78 g/mol
LogP3.87
Rot. Bonds6

About 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol

4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol (PubChem CID 135764276) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol
PubChem CID135764276
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol
SMILESC[C@@H](CNc1ccc([N+](=O)[O-])cc1)/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C16H16ClN3O3/c1-11(18-10-12-8-13(17)2-7-16(12)21)9-19-14-3-5-15(6-4-14)20(22)23/h2-8,10-11,19,21H,9H2,1H3/b18-10+/t11-/m0/s1
InChIKeyJHXLTLOPDSCHMD-HPAYWCODSA-N
XLogP3.87
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 135747210
2-(4-chloroanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135957595
(2S)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136916103
4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136835420
2-[(2,5-dichlorophenyl)iminomethyl]-4-nitrophenol
CID 690802
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
2-[(4-chloro-2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 135595304
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
CID 135496238
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
(2R)-2-(3-chlorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135783828

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol (CID 135764276) is 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol is C[C@@H](CNc1ccc([N+](=O)[O-])cc1)/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol?
The InChIKey is JHXLTLOPDSCHMD-HPAYWCODSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11(18-10-12-8-13(17)2-7-16(12)21)9-19-14-3-5-15(6-4-14)20(22)23/h2-8,10-11,19,21H,9H2,1H3/b18-10+/t11-/m0/s1.
What are the key properties of 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol?
4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol has a molecular weight of 333.78 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2S)-1-(4-nitroanilino)propan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 135764276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).