2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid

C12H10IN3O3 — CID 108844199

IUPAC2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C12H10IN3O3/c13-9-1-3-10(4-2-9)15-6-8(5-14)12(19)16-7-11(17)18/h1-4,6,15H,7H2,(H,16,19)(H,17,18)/b8-6-
InChIKeyPWLUFAOYTHJFAJ-VURMDHGXSA-N
MW371.13 g/mol
LogP1.31
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid (PubChem CID 108844199) has the molecular formula C12H10IN3O3 and a molecular weight of 371.13 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
PubChem CID108844199
Molecular FormulaC12H10IN3O3
Molecular Weight371.13 g/mol
Exact Mass370.98
IUPAC Name2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C12H10IN3O3/c13-9-1-3-10(4-2-9)15-6-8(5-14)12(19)16-7-11(17)18/h1-4,6,15H,7H2,(H,16,19)(H,17,18)/b8-6-
InChIKeyPWLUFAOYTHJFAJ-VURMDHGXSA-N
XLogP1.31
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108818847
(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108829739
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
2-[[(Z)-2-cyano-3-(2,6-dichloroanilino)prop-2-enoyl]amino]acetic acid
CID 108844207
2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enoyl]amino]acetic acid
CID 108843993
2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844018
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid (CID 108844199) is 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid is N#C/C(=C/Nc1ccc(I)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid?
The InChIKey is PWLUFAOYTHJFAJ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H10IN3O3/c13-9-1-3-10(4-2-9)15-6-8(5-14)12(19)16-7-11(17)18/h1-4,6,15H,7H2,(H,16,19)(H,17,18)/b8-6-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid has a molecular weight of 371.13 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).