4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride

C12H17ClN4O3 — CID 70130464

IUPAC4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(/N=C/NNN2CCOCC2)cc1
InChIInChI=1S/C12H16N4O3.ClH/c17-12(18)10-1-3-11(4-2-10)13-9-14-15-16-5-7-19-8-6-16;/h1-4,9,15H,5-8H2,(H,13,14)(H,17,18);1H
InChIKeyCGALMTRXLIPBQY-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.81
Rot. Bonds5

About 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride

4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride (PubChem CID 70130464) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride
PubChem CID70130464
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(/N=C/NNN2CCOCC2)cc1
InChIInChI=1S/C12H16N4O3.ClH/c17-12(18)10-1-3-11(4-2-10)13-9-14-15-16-5-7-19-8-6-16;/h1-4,9,15H,5-8H2,(H,13,14)(H,17,18);1H
InChIKeyCGALMTRXLIPBQY-UHFFFAOYSA-N
XLogP0.81
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(ethylideneamino)benzoic acid
CID 58717150
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
terephthalic acid;dihydrofluoride
CID 70485309
3-bromo-4-(morpholin-4-ylamino)benzoic acid
CID 83023916
4-morpholin-4-yloxybenzoic acid
CID 118058764
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
N-hydroxy-N'-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]phenyl]methanimidamide
CID 58861104
4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
CID 17159786
4-phenyldiazenylbenzoic acid
CID 15276
4-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylideneamino]benzoic acid
CID 914431
4-[chloro(morpholin-4-yl)methyl]benzoic acid
CID 174920525

Frequently Asked Questions

What is the IUPAC name of 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride (CID 70130464) is 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(/N=C/NNN2CCOCC2)cc1.
What is the InChIKey of 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride?
The InChIKey is CGALMTRXLIPBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3.ClH/c17-12(18)10-1-3-11(4-2-10)13-9-14-15-16-5-7-19-8-6-16;/h1-4,9,15H,5-8H2,(H,13,14)(H,17,18);1H.
What are the key properties of 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride?
4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride has a molecular weight of 300.75 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-morpholin-4-ylhydrazinyl)methylideneamino]benzoic acid;hydrochloride is sourced from PubChem (CID 70130464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).