(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

C16H10BrClN4O3 — CID 108853883

IUPAC(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Br)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H10BrClN4O3/c17-12-3-1-2-4-14(12)20-9-10(8-19)16(23)21-15-7-11(22(24)25)5-6-13(15)18/h1-7,9,20H,(H,21,23)/b10-9-
InChIKeyILRCDDHHTVZUGN-KTKRTIGZSA-N
MW421.64 g/mol
LogP4.47
Rot. Bonds5

About (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108853883) has the molecular formula C16H10BrClN4O3 and a molecular weight of 421.64 g/mol. Its IUPAC name is (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108853883
Molecular FormulaC16H10BrClN4O3
Molecular Weight421.64 g/mol
Exact Mass419.96
IUPAC Name(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1Br)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H10BrClN4O3/c17-12-3-1-2-4-14(12)20-9-10(8-19)16(23)21-15-7-11(22(24)25)5-6-13(15)18/h1-7,9,20H,(H,21,23)/b10-9-
InChIKeyILRCDDHHTVZUGN-KTKRTIGZSA-N
XLogP4.47
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108853627
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
2-amino-N-[(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108853838
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (CID 108853883) is (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/Nc1ccccc1Br)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is ILRCDDHHTVZUGN-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H10BrClN4O3/c17-12-3-1-2-4-14(12)20-9-10(8-19)16(23)21-15-7-11(22(24)25)5-6-13(15)18/h1-7,9,20H,(H,21,23)/b10-9-.
What are the key properties of (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 421.64 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108853883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).