N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine

C19H13FI2N4O3 — CID 126080640

IUPACN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1N/N=C\c1cc(I)c(OCc2ccccc2F)c(I)c1
InChIInChI=1S/C19H13FI2N4O3/c20-14-5-2-1-4-13(14)11-29-18-15(21)8-12(9-16(18)22)10-24-25-19-17(26(27)28)6-3-7-23-19/h1-10H,11H2,(H,23,25)/b24-10-
InChIKeyPPIMNIAFEQGWNQ-VROXFSQNSA-N
MW618.14 g/mol
LogP5.36
Rot. Bonds7

About N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126080640) has the molecular formula C19H13FI2N4O3 and a molecular weight of 618.14 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine
PubChem CID126080640
Molecular FormulaC19H13FI2N4O3
Molecular Weight618.14 g/mol
Exact Mass617.91
IUPAC NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1N/N=C\c1cc(I)c(OCc2ccccc2F)c(I)c1
InChIInChI=1S/C19H13FI2N4O3/c20-14-5-2-1-4-13(14)11-29-18-15(21)8-12(9-16(18)22)10-24-25-19-17(26(27)28)6-3-7-23-19/h1-10H,11H2,(H,23,25)/b24-10-
InChIKeyPPIMNIAFEQGWNQ-VROXFSQNSA-N
XLogP5.36
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.14
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126101561
methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126108025
N-[(Z)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126108928
N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126106016
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126085487
N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126101173
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126103139
N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126071392
3-nitro-N-[(Z)-(3-nitro-4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 126109598
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126102036
4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126106396
N-[(E)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376475

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126080640) is N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1N/N=C\c1cc(I)c(OCc2ccccc2F)c(I)c1.
What is the InChIKey of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is PPIMNIAFEQGWNQ-VROXFSQNSA-N. The full InChI is InChI=1S/C19H13FI2N4O3/c20-14-5-2-1-4-13(14)11-29-18-15(21)8-12(9-16(18)22)10-24-25-19-17(26(27)28)6-3-7-23-19/h1-10H,11H2,(H,23,25)/b24-10-.
What are the key properties of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine?
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 618.14 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126080640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).