3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid

C17H14Cl2N4O3 — CID 54134908

IUPAC3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2cc(Cl)c(C=CC(=O)O)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2N4O3/c18-13-7-11(8-14(19)12(13)4-5-15(24)25)22-16(26)9-2-1-3-10(6-9)23-17(20)21/h1-8H,(H,22,26)(H,24,25)(H4,20,21,23)
InChIKeyNWZLNEWWMODGBE-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.25
Rot. Bonds5

About 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid

3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54134908) has the molecular formula C17H14Cl2N4O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54134908
Molecular FormulaC17H14Cl2N4O3
Molecular Weight393.23 g/mol
Exact Mass392.04
IUPAC Name3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2cc(Cl)c(C=CC(=O)O)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl2N4O3/c18-13-7-11(8-14(19)12(13)4-5-15(24)25)22-16(26)9-2-1-3-10(6-9)23-17(20)21/h1-8H,(H,22,26)(H,24,25)(H4,20,21,23)
InChIKeyNWZLNEWWMODGBE-UHFFFAOYSA-N
XLogP3.25
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
(E)-3-[3-[(E)-3-[3-(diaminomethylideneamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 70112095
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 20666964
ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 70111817
N-[3-[[amino(phenyl)methylidene]amino]phenyl]benzamide
CID 139891874

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid (CID 54134908) is 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid is NC(N)=Nc1cccc(C(=O)Nc2cc(Cl)c(C=CC(=O)O)c(Cl)c2)c1.
What is the InChIKey of 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is NWZLNEWWMODGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3/c18-13-7-11(8-14(19)12(13)4-5-15(24)25)22-16(26)9-2-1-3-10(6-9)23-17(20)21/h1-8H,(H,22,26)(H,24,25)(H4,20,21,23).
What are the key properties of 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid?
3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 393.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54134908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).