(Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid

C9H13IN2O3 — CID 136932689

IUPAC(Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid
SMILES[H]/N=C(I)/C(=C\NC1CCCCO1)C(=O)O
InChIInChI=1S/C9H13IN2O3/c10-8(11)6(9(13)14)5-12-7-3-1-2-4-15-7/h5,7,11-12H,1-4H2,(H,13,14)/b6-5+,11-8-
InChIKeyBMFAKAVQXOZGIK-UJGQSPBESA-N
MW324.12 g/mol
LogP1.48
Rot. Bonds4

About (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid

(Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid (PubChem CID 136932689) has the molecular formula C9H13IN2O3 and a molecular weight of 324.12 g/mol. Its IUPAC name is (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid
PubChem CID136932689
Molecular FormulaC9H13IN2O3
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Name(Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid
SMILES[H]/N=C(I)/C(=C\NC1CCCCO1)C(=O)O
InChIInChI=1S/C9H13IN2O3/c10-8(11)6(9(13)14)5-12-7-3-1-2-4-15-7/h5,7,11-12H,1-4H2,(H,13,14)/b6-5+,11-8-
InChIKeyBMFAKAVQXOZGIK-UJGQSPBESA-N
XLogP1.48
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(oxan-2-ylamino)prop-2-enimidoyl bromide
CID 170151012
(2R)-2-(oxan-2-ylamino)propanoic acid
CID 68789041
methyl (Z)-2-imino-5-(oxan-2-ylamino)-5-oxopent-3-enoate
CID 146260497
2-fluoro-6-methanimidoyl-3,4-dimethyl-5-(oxan-2-ylamino)phenol
CID 139376447
4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
CID 163561195
N-(oxan-2-yl)benzamide
CID 3717262
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
CID 167156062
N-[(2R)-oxan-2-yl]-2-(phosphanylamino)acetamide
CID 58384212
2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
CID 171077735
1-cyclododecyl-3-(oxolan-2-yl)urea
CID 108887824
N-(oxan-2-yl)ethenesulfonamide
CID 86241569
oxan-2-ylthiourea
CID 54435172

Frequently Asked Questions

What is the IUPAC name of (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid (CID 136932689) is (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid is [H]/N=C(I)/C(=C\NC1CCCCO1)C(=O)O.
What is the InChIKey of (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid?
The InChIKey is BMFAKAVQXOZGIK-UJGQSPBESA-N. The full InChI is InChI=1S/C9H13IN2O3/c10-8(11)6(9(13)14)5-12-7-3-1-2-4-15-7/h5,7,11-12H,1-4H2,(H,13,14)/b6-5+,11-8-.
What are the key properties of (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid?
(Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid has a molecular weight of 324.12 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-carbonimidiodidoyl-3-(oxan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 136932689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).