(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

C19H21ClN4O3 — CID 108853913

IUPAC(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CC2CCC1C2
InChIInChI=1S/C19H21ClN4O3/c1-11(16-7-12-2-3-13(16)6-12)22-10-14(9-21)19(25)23-18-8-15(24(26)27)4-5-17(18)20/h4-5,8,10-13,16,22H,2-3,6-7H2,1H3,(H,23,25)/b14-10-
InChIKeyZQQWVZAEOJTBLV-UVTDQMKNSA-N
MW388.86 g/mol
LogP4.01
Rot. Bonds6

About (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108853913) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108853913
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CC2CCC1C2
InChIInChI=1S/C19H21ClN4O3/c1-11(16-7-12-2-3-13(16)6-12)22-10-14(9-21)19(25)23-18-8-15(24(26)27)4-5-17(18)20/h4-5,8,10-13,16,22H,2-3,6-7H2,1H3,(H,23,25)/b14-10-
InChIKeyZQQWVZAEOJTBLV-UVTDQMKNSA-N
XLogP4.01
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 54.01
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-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852421
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853680
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108853734
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871
2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 98606003
(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-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide (CID 108853913) is (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is CC(N/C=C(/C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C1CC2CCC1C2.
What is the InChIKey of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZQQWVZAEOJTBLV-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11(16-7-12-2-3-13(16)6-12)22-10-14(9-21)19(25)23-18-8-15(24(26)27)4-5-17(18)20/h4-5,8,10-13,16,22H,2-3,6-7H2,1H3,(H,23,25)/b14-10-.
What are the key properties of (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 388.86 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108853913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).