methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

C19H16N4O4 — CID 108851610

IUPACmethyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC(=O)c1ccccc1N
InChIInChI=1S/C19H16N4O4/c1-27-19(26)14-7-3-5-9-16(14)23-17(24)12(10-20)11-22-18(25)13-6-2-4-8-15(13)21/h2-9,11H,21H2,1H3,(H,22,25)(H,23,24)/b12-11-
InChIKeyDVLULQQOTXLCRS-QXMHVHEDSA-N
MW364.36 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108851610) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108851610
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Namemethyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC(=O)c1ccccc1N
InChIInChI=1S/C19H16N4O4/c1-27-19(26)14-7-3-5-9-16(14)23-17(24)12(10-20)11-22-18(25)13-6-2-4-8-15(13)21/h2-9,11H,21H2,1H3,(H,22,25)(H,23,24)/b12-11-
InChIKeyDVLULQQOTXLCRS-QXMHVHEDSA-N
XLogP1.83
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

2-amino-N-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
CID 108828945
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
2-amino-N-[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]benzamide
CID 108821872
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108853838
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (CID 108851610) is methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC(=O)c1ccccc1N.
What is the InChIKey of methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is DVLULQQOTXLCRS-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-27-19(26)14-7-3-5-9-16(14)23-17(24)12(10-20)11-22-18(25)13-6-2-4-8-15(13)21/h2-9,11H,21H2,1H3,(H,22,25)(H,23,24)/b12-11-.
What are the key properties of methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 364.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).