N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide

C14H11ClN2O5 — CID 139360033

IUPACN-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide
SMILESO=C(N/N=C/c1ccc(O)cc1Cl)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H11ClN2O5/c15-10-5-9(18)2-1-7(10)6-16-17-14(22)8-3-11(19)13(21)12(20)4-8/h1-6,18-21H,(H,17,22)/b16-6+
InChIKeyJYCOVNZIEBGZQI-OMCISZLKSA-N
MW322.70 g/mol
LogP1.93
Rot. Bonds3

About N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide

N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide (PubChem CID 139360033) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide
PubChem CID139360033
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC NameN-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide
SMILESO=C(N/N=C/c1ccc(O)cc1Cl)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H11ClN2O5/c15-10-5-9(18)2-1-7(10)6-16-17-14(22)8-3-11(19)13(21)12(20)4-8/h1-6,18-21H,(H,17,22)/b16-6+
InChIKeyJYCOVNZIEBGZQI-OMCISZLKSA-N
XLogP1.93
TPSA122.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
3,4,5-trihydroxy-N-[(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 4626466
N-[(2,4-dichlorophenyl)methylideneamino]-3-hydroxy-4-methoxybenzamide
CID 123861498
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2,3,4-trihydroxybenzamide
CID 71557223
2,4-dichloro-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 136661445
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135852734
5-bromo-2-chloro-N-[(2,4-dihydroxyphenyl)methylideneamino]benzamide
CID 135455727
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 94836336
2,4-dichloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 137173612
4-chloro-N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]benzamide
CID 691020
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135628281
2-chloro-N-[4-[[(Z)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136890963

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide (CID 139360033) is N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide is O=C(N/N=C/c1ccc(O)cc1Cl)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide?
The InChIKey is JYCOVNZIEBGZQI-OMCISZLKSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c15-10-5-9(18)2-1-7(10)6-16-17-14(22)8-3-11(19)13(21)12(20)4-8/h1-6,18-21H,(H,17,22)/b16-6+.
What are the key properties of N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide?
N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide has a molecular weight of 322.70 g/mol, XLogP of 1.93, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-4-hydroxyphenyl)methylideneamino]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 139360033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).