(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide

C16H11IN4O3 — CID 108816701

IUPAC(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11IN4O3/c17-12-5-7-13(8-6-12)19-10-11(9-18)16(22)20-14-3-1-2-4-15(14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyDNRFWCPVOYHKAV-KHPPLWFESA-N
MW434.19 g/mol
LogP3.66
Rot. Bonds5

About (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816701) has the molecular formula C16H11IN4O3 and a molecular weight of 434.19 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816701
Molecular FormulaC16H11IN4O3
Molecular Weight434.19 g/mol
Exact Mass433.99
IUPAC Name(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(I)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11IN4O3/c17-12-5-7-13(8-6-12)19-10-11(9-18)16(22)20-14-3-1-2-4-15(14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyDNRFWCPVOYHKAV-KHPPLWFESA-N
XLogP3.66
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.19
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816774
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide (CID 108816701) is (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1ccc(I)cc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is DNRFWCPVOYHKAV-KHPPLWFESA-N. The full InChI is InChI=1S/C16H11IN4O3/c17-12-5-7-13(8-6-12)19-10-11(9-18)16(22)20-14-3-1-2-4-15(14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-.
What are the key properties of (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 434.19 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).